General Information of the Compound
| Compound ID |
CP0928596
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| Compound Name |
(4S,7S,10S,13S,16S,19S,22R,25S,28S,31S,34S,37S,40S,43S,46S,49S,52S,55S,58S,61S,67S)-4-((2R,5S,8S,11S,17S)-21-amino-17-((S)-2-((S)-1-((S)-1-(2-((S)-1-((S)-2-((S)-2-((2S,5S,8S,11S,14S,17S,20S)-24-amino-5,8,11,14,17-pentakis(4-aminobutyl)-20-carbamoyl-1-hydroxy-3,6,9,12,15,18-hexaoxo-4,7,10,13,16,19-hexaazatetracosan-2-ylcarbamoyl)pyrrolidine-1-carbonyl)pyrrolidin-1-yl)-1-oxopropan-2-ylamino)-2-oxoethylamino)-3-hydroxy-1-oxopropan-2-ylamino)-3-hydroxy-1-oxopropan-2-ylcarbamoyl)pyrrolidine-1-carbonyl)-11-(4-aminobutyl)-8-sec-butyl-5-isobutyl-1-mercapto-3,6,9,12,15-pentaoxo-4,7,10,13,16-pentaazahenicosan-2-ylcarbamoyl)-52-(2-amino-2-oxoethyl)-67-(2-((S)-2-amino-3-(1H-imidazol-4-yl)propanamido)-2-methylpropanamido)-16-(4-aminobutyl)-10-benzyl-7-sec-butyl-13,25,28,31,40-pentakis(2-carboxyethyl)-49-(carboxymethyl)-37,58-bis(4-hydroxybenzyl)-43,55,61-tris((R)-1-hydroxyethyl)-34-isobutyl-46-isopropyl-22-(mercaptomethyl)-19-methyl-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66-henicosaoxo-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65-henicosaazaheptacontane-1,70-dioic acid
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| Structure |
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| Formula |
C217H351N57O69S2
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| Molecular Weight |
4926.659
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CS)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](Cc1ccc(O)cc1)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](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O
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| InChI |
InChI=1S/C217H351N57O69S2/c1-18-113(9)171(208(335)249-128(47-24-33-81-219)179(306)231-102-160(285)237-142(54-31-40-88-226)214(341)272-89-41-55-155(272)205(332)261-152(106-277)202(329)259-150(104-275)181(308)233-101-159(284)235-116(12)213(340)274-91-43-57-157(274)215(342)273-90-42-56-156(273)206(333)260-151(105-276)201(328)244-134(53-30-39-87-225)187(314)243-133(52-29-38-86-224)186(313)242-132(51-28-37-85-223)185(312)241-131(50-27-36-84-222)184(311)240-130(49-26-35-83-221)182(309)238-127(176(229)303)46-23-32-80-218)267-197(324)144(93-111(5)6)253-204(331)154(108-345)263-193(320)141(72-79-168(299)300)250-209(336)172(114(10)19-2)268-198(325)146(94-120-44-21-20-22-45-120)255-190(317)138(69-76-165(293)294)245-183(310)129(48-25-34-82-220)239-177(304)115(11)236-203(330)153(107-344)262-192(319)139(70-77-166(295)296)247-188(315)136(67-74-163(289)290)246-189(316)137(68-75-164(291)292)248-194(321)143(92-110(3)4)252-195(322)145(95-121-58-62-124(281)63-59-121)254-191(318)140(71-78-167(297)298)251-211(338)175(119(15)280)270-207(334)170(112(7)8)266-200(327)149(99-169(301)302)256-196(323)148(98-158(228)283)258-212(339)174(118(14)279)269-199(326)147(96-122-60-64-125(282)65-61-122)257-210(337)173(117(13)278)265-161(286)103-232-180(307)135(66-73-162(287)288)264-216(343)217(16,17)271-178(305)126(227)97-123-100-230-109-234-123/h20-22,44-45,58-65,100,109-119,126-157,170-175,275-282,344-345H,18-19,23-43,46-57,66-99,101-108,218-227H2,1-17H3,(H2,228,283)(H2,229,303)(H,230,234)(H,231,306)(H,232,307)(H,233,308)(H,235,284)(H,236,330)(H,237,285)(H,238,309)(H,239,304)(H,240,311)(H,241,312)(H,242,313)(H,243,314)(H,244,328)(H,245,310)(H,246,316)(H,247,315)(H,248,321)(H,249,335)(H,250,336)(H,251,338)(H,252,322)(H,253,331)(H,254,318)(H,255,317)(H,256,323)(H,257,337)(H,258,339)(H,259,329)(H,260,333)(H,261,332)(H,262,319)(H,263,320)(H,264,343)(H,265,286)(H,266,327)(H,267,324)(H,268,325)(H,269,326)(H,270,334)(H,271,305)(H,287,288)(H,289,290)(H,291,292)(H,293,294)(H,295,296)(H,297,298)(H,299,300)(H,301,302)/t113-,114-,115-,116-,117+,118+,119+,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,170-,171-,172-,173-,174-,175-/m0/s1
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| InChIKey |
NEYCEEVWLFNMRP-NWGHDJNESA-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