General Information of the Compound
| Compound ID |
CP0966331
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| Compound Name |
(S)-5-((S)-1-((S)-1-((3R,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36R)-15-((1H-imidazol-5-yl)methyl)-6-(2-amino-2-oxoethyl)-3-((6S,9S,12S,15S,18S)-1-amino-6-((S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-ylcarbamoyl)-9-(3-amino-3-oxopropyl)-12-(3-guanidinopropyl)-15-((R)-1-hydroxyethyl)-1-imino-19-methyl-8,11,14,17-tetraoxo-2,7,10,13,16-pentaazaicosan-18-ylcarbamoyl)-18-(3-guanidinopropyl)-12,30,33-tris(4-hydroxybenzyl)-24-(hydroxymethyl)-9,21-diisobutyl-27-methyl-5,8,11,14,17,20,23,26,29,32,35,40,50-tridecaoxo-1,38-dithia-4,7,10,13,16,19,22,25,28,31,34,41,49-tridecaazacyclohenpentacontan-36-ylamino)-4-amino-1,4-dioxobutan-2-ylamino)-4-methyl-1-oxopentan-2-ylamino)-4-((S)-2-((S)-1-((6S,9S,12S,15S)-1-((S)-1-((S)-2-((S)-2-((S)-1-((S)-6-amino-2-((2S,3S)-2-amino-3-methylpentanamido)hexanoyl)pyrrolidine-2-carboxamido)-4-carboxybutanamido)propanoyl)pyrrolidin-2-yl)-6-(2-carboxyethyl)-9-(carboxymethyl)-15-(hydroxymethyl)-12-methyl-1,4,7,10,13-pentaoxo-2,5,8,11,14-pentaazahexadecane)pyrrolidine-2-carboxamido)-4-carboxybutanamido)-5-oxopentanoic acid
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| Formula |
C185H284N52O56S2
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| Molecular Weight |
4196.749
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| Canonical SMILES |
CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]1CSCC(=O)NCCCCCCCNC(=O)CSC[C@@H](C(=O)N[C@H](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](Cc2ccc(O)cc2)C(N)=O)[C@@H](C)O)C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
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| InChI |
InChI=1S/C185H284N52O56S2/c1-15-95(10)147(190)177(288)217-117(29-19-20-62-186)181(292)236-69-27-34-134(236)175(286)214-114(54-59-143(253)254)153(264)208-98(13)180(291)235-68-26-33-133(235)174(285)204-83-139(248)209-112(53-58-142(251)252)157(268)228-128(81-146(259)260)162(273)207-97(12)152(263)230-130(85-239)182(293)237-70-28-35-135(237)176(287)215-116(56-61-145(257)258)159(270)213-115(55-60-144(255)256)160(271)219-120(72-92(4)5)164(275)226-126(79-137(188)246)169(280)231-131-86-294-88-140(249)199-63-21-17-16-18-22-64-200-141(250)89-295-87-132(173(284)233-148(94(8)9)178(289)234-149(99(14)240)179(290)216-111(32-25-67-203-185(196)197)154(265)212-113(52-57-136(187)245)158(269)210-109(30-23-65-201-183(192)193)155(266)218-118(150(191)261)74-100-36-44-105(241)45-37-100)232-170(281)127(80-138(189)247)227-165(276)121(73-93(6)7)220-166(277)123(76-102-40-48-107(243)49-41-102)223-168(279)125(78-104-82-198-90-205-104)225-156(267)110(31-24-66-202-184(194)195)211-163(274)119(71-91(2)3)221-171(282)129(84-238)229-151(262)96(11)206-161(272)122(75-101-38-46-106(242)47-39-101)222-167(278)124(224-172(131)283)77-103-42-50-108(244)51-43-103/h36-51,82,90-99,109-135,147-149,238-244H,15-35,52-81,83-89,186,190H2,1-14H3,(H2,187,245)(H2,188,246)(H2,189,247)(H2,191,261)(H,198,205)(H,199,249)(H,200,250)(H,204,285)(H,206,272)(H,207,273)(H,208,264)(H,209,248)(H,210,269)(H,211,274)(H,212,265)(H,213,270)(H,214,286)(H,215,287)(H,216,290)(H,217,288)(H,218,266)(H,219,271)(H,220,277)(H,221,282)(H,222,278)(H,223,279)(H,224,283)(H,225,267)(H,226,275)(H,227,276)(H,228,268)(H,229,262)(H,230,263)(H,231,280)(H,232,281)(H,233,284)(H,234,289)(H,251,252)(H,253,254)(H,255,256)(H,257,258)(H,259,260)(H4,192,193,201)(H4,194,195,202)(H4,196,197,203)/t95-,96-,97-,98-,99+,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,147-,148-,149-/m0/s1
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| InChIKey |
TZXCTFYSQUFPOQ-JPKIITESSA-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