General Information of the Compound
| Compound ID |
CP0915839
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| Compound Name |
18-[[4-[2-[2-[2-[2-[2-[2-[6-[[(21R,24S,27S,30S,33S,36S,39S,42R)-42-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]-2-methylpropanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-21-[[2-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-2-oxoethyl]carbamoyl]-39-benzyl-24,36-bis[(2S)-butan-2-yl]-33-(2-carboxyethyl)-30-(1H-indol-3-ylmethyl)-27-(2-methylpropyl)-4,12,16,23,26,29,32,35,38,41,47,48,49-tridecaoxo-19,44-dithia-1,5,11,15,22,25,28,31,34,37,40-undecazatricyclo[43.2.1.115,18]nonatetracontane-10-carbonyl]amino]hexylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
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| Structure |
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| Formula |
C250H381N55O81S2
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| Molecular Weight |
5517.236
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc2c[nH]cn2)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)CSC2CC(=O)N(CCC(=O)NCCCCC(C(=O)NCCCCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCC(NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)NC(=O)CCN3C(=O)CC(SC[C@@H](C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N4CCC[C@H]4C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N4CCC[C@H]4C(=O)N4CCC[C@H]4C(=O)N4CCC[C@H]4C(=O)N[C@@H](CO)C(N)=O)NC1=O)C3=O)C2=O
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| InChI |
InChI=1S/C250H381N55O81S2/c1-19-137(9)205-237(369)277-161(80-87-201(336)337)223(355)283-170(115-148-121-262-154-57-41-40-56-152(148)154)226(358)280-166(111-135(5)6)228(360)295-206(138(10)20-2)238(370)291-176(217(349)265-124-190(320)271-163(60-43-46-92-252)243(375)300-98-50-61-178(300)235(367)289-175(128-308)232(364)288-174(127-307)216(348)264-123-189(319)267-141(13)242(374)302-100-52-63-180(302)245(377)303-101-53-64-181(303)244(376)301-99-51-62-179(301)234(366)287-173(126-306)210(255)342)131-387-182-119-195(325)305(247(182)379)103-90-188(318)270-155(214(346)261-95-48-34-33-47-93-258-192(322)129-385-108-107-384-105-97-260-193(323)130-386-109-106-383-104-96-259-185(315)82-75-164(248(380)381)272-187(317)65-38-31-29-27-25-23-21-22-24-26-28-30-32-39-66-196(326)327)59-44-49-94-257-186(316)89-102-304-194(324)120-183(246(304)378)388-132-177(233(365)282-168(229(361)296-205)112-145-54-36-35-37-55-145)290-219(351)156(58-42-45-91-251)273-212(344)140(12)268-211(343)139(11)269-218(350)158(77-84-198(330)331)274-220(352)159(78-85-199(332)333)275-221(353)160(79-86-200(334)335)276-224(356)165(110-134(3)4)279-225(357)167(113-146-67-71-150(312)72-68-146)281-222(354)162(81-88-202(338)339)278-240(372)209(144(16)311)298-236(368)204(136(7)8)294-231(363)172(118-203(340)341)284-227(359)171(117-184(254)314)286-241(373)208(143(15)310)297-230(362)169(114-147-69-73-151(313)74-70-147)285-239(371)207(142(14)309)293-191(321)125-263-215(347)157(76-83-197(328)329)292-249(382)250(17,18)299-213(345)153(253)116-149-122-256-133-266-149/h35-37,40-41,54-57,67-74,121-122,133-144,153,155-183,204-209,262,306-313H,19-34,38-39,42-53,58-66,75-120,123-132,251-253H2,1-18H3,(H2,254,314)(H2,255,342)(H,256,266)(H,257,316)(H,258,322)(H,259,315)(H,260,323)(H,261,346)(H,263,347)(H,264,348)(H,265,349)(H,267,319)(H,268,343)(H,269,350)(H,270,318)(H,271,320)(H,272,317)(H,273,344)(H,274,352)(H,275,353)(H,276,356)(H,277,369)(H,278,372)(H,279,357)(H,280,358)(H,281,354)(H,282,365)(H,283,355)(H,284,359)(H,285,371)(H,286,373)(H,287,366)(H,288,364)(H,289,367)(H,290,351)(H,291,370)(H,292,382)(H,293,321)(H,294,363)(H,295,360)(H,296,361)(H,297,362)(H,298,368)(H,299,345)(H,326,327)(H,328,329)(H,330,331)(H,332,333)(H,334,335)(H,336,337)(H,338,339)(H,340,341)(H,380,381)/t137-,138-,139-,140-,141-,142+,143+,144+,153-,155?,156-,157-,158-,159-,160-,161-,162-,163-,164?,165-,166-,167-,168-,169-,170-,171-,172-,173-,174-,175-,176-,177-,178-,179-,180-,181-,182?,183?,204-,205-,206-,207-,208-,209-/m0/s1
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| InChIKey |
AMDRYDGXCSRZCU-JAUKVJBHSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound