General Information of the Compound
| Compound ID |
CP0955506
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| Compound Name |
3,3'-((3S,6S,9R,25R,28S,31S,34S)-9-((6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S,48S,51S,54S,57S)-33-((1H-imidazol-5-yl)methyl)-21-((1H-indol-3-yl)methyl)-1,59-diamino-24-(2-amino-2-oxoethyl)-6-((S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-ylcarbamoyl)-9-(3-amino-3-oxopropyl)-42-(carboxymethyl)-12,36,54-tris(3-guanidinopropyl)-30,48,51-tris(4-hydroxybenzyl)-15-((R)-1-hydroxyethyl)-1-imino-18,27,39-triisobutyl-45-methyl-8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59-octadecaoxo-2,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55-octadecaazanonapentacontan-57-ylcarbamoyl)-25-(2-((S)-1-((S)-2-((S)-2-((S)-1-((S)-6-amino-2-((S)-pyrrolidine-2-carboxamido)hexanoyl)pyrrolidine-2-carboxamido)-4-carboxybutanamido)propanoyl)pyrrolidine-2-carboxamido)acetamido)-28-(carboxymethyl)-17-((S)-30,48-dicarboxy-4,14,24,32-tetraoxo-8,11,18,21-tetraoxa-5,15,25,31-tetraazaoctatetracontane)-34-(hydroxymethyl)-31-methyl-1,4,7,13,21,26,29,32,35-nonaoxohexatriacontahydro-1H-pyrrolo[2,1-x][1,13,4,7,10,16,19,22,25,28,31,34]dithiadecaazacycloheptatriacontine-3,6-diyl)dipropanoic acid
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| Structure |
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| Formula |
C231H355N61O68S2
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| Molecular Weight |
5138.874
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CSCC(=O)NCCN(C(=O)CCC(=O)NCCOCCOCCC(=O)NCCOCCOCCC(=O)NCCCC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)CCNC(=O)CSC[C@H](NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N2CCCC2C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O
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| InChI |
InChI=1S/C231H355N61O68S2/c1-127(2)105-158(208(336)265-149(46-34-86-254-230(241)242)202(330)282-165(113-139-119-245-126-258-139)213(341)280-163(111-137-59-67-143(298)68-60-137)210(338)275-159(106-128(3)4)209(337)283-167(115-178(235)301)215(343)281-164(112-138-118-256-145-40-26-25-39-144(138)145)212(340)277-160(107-129(5)6)217(345)288-193(133(10)294)223(351)271-150(47-35-87-255-231(243)244)199(327)267-151(69-73-176(233)299)203(331)264-147(44-32-84-252-228(237)238)200(328)273-157(194(236)322)108-134-53-61-140(295)62-54-134)276-216(344)169(117-192(320)321)274-195(323)130(7)259-206(334)161(109-135-55-63-141(296)64-56-135)279-211(339)162(110-136-57-65-142(297)66-58-136)278-201(329)148(45-33-85-253-229(239)240)266-214(342)166(114-177(234)300)284-219(347)172-123-362-125-185(308)249-89-96-289(186(309)75-74-179(302)250-90-99-359-103-102-358-98-80-181(304)251-91-100-360-104-101-357-97-79-180(303)247-82-30-28-42-156(227(355)356)262-182(305)51-23-21-19-17-15-13-11-12-14-16-18-20-22-24-52-187(310)311)95-88-248-184(307)124-361-122-171(218(346)285-168(116-191(318)319)207(335)260-131(8)196(324)286-170(121-293)226(354)292-94-38-50-175(292)222(350)270-154(72-78-190(316)317)204(332)268-153(205(333)287-172)71-77-189(314)315)263-183(306)120-257-220(348)173-48-36-92-290(173)224(352)132(9)261-198(326)152(70-76-188(312)313)269-221(349)174-49-37-93-291(174)225(353)155(41-27-29-81-232)272-197(325)146-43-31-83-246-146/h25-26,39-40,53-68,118-119,126-133,146-175,193,246,256,293-298H,11-24,27-38,41-52,69-117,120-125,232H2,1-10H3,(H2,233,299)(H2,234,300)(H2,235,301)(H2,236,322)(H,245,258)(H,247,303)(H,248,307)(H,249,308)(H,250,302)(H,251,304)(H,257,348)(H,259,334)(H,260,335)(H,261,326)(H,262,305)(H,263,306)(H,264,331)(H,265,336)(H,266,342)(H,267,327)(H,268,332)(H,269,349)(H,270,350)(H,271,351)(H,272,325)(H,273,328)(H,274,323)(H,275,338)(H,276,344)(H,277,340)(H,278,329)(H,279,339)(H,280,341)(H,281,343)(H,282,330)(H,283,337)(H,284,347)(H,285,346)(H,286,324)(H,287,333)(H,288,345)(H,310,311)(H,312,313)(H,314,315)(H,316,317)(H,318,319)(H,320,321)(H,355,356)(H4,237,238,252)(H4,239,240,253)(H4,241,242,254)(H4,243,244,255)/t130-,131-,132-,133+,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,160-,161-,162-,163-,164-,165-,166-,167-,168-,169-,170-,171-,172-,173-,174-,175?,193-/m0/s1
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| InChIKey |
HLELLWHGRXNYRT-GKMNVSAWSA-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