General Information of the Compound
| Compound ID |
CP0924354
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| Compound Name |
(2S,5S,8S,11S,14S,17S,20S)-1-((3R,6S,9S,12S,15S,18S,21S,24R)-12-((1H-imidazol-5-yl)methyl)-3-((6S,9S,12S,15S,18S,21S)-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-18-isopropyl-23-methyl-8,11,14,17,20-pentaoxo-2,7,10,13,16,19-hexaazatetracosan-21-ylcarbamoyl)-15-(3-guanidinopropyl)-9-(4-hydroxybenzyl)-21-(hydroxymethyl)-6,18-diisobutyl-5,8,11,14,17,20,23,28,35-nonaoxo-1,26-dithia-4,7,10,13,16,19,22,29,34-nonaazacyclohexatriacontan-24-ylamino)-20-((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)-11-(2-amino-2-oxoethyl)-17-(2-carboxyethyl)-8-(3-guanidinopropyl)-2,5-bis(4-hydroxybenzyl)-14-isobutyl-1,4,7,10,13,16,19-heptaoxo-3,6,9,12,15,18-hexaazatricosan-23-oic acid
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| Formula |
C187H290N54O55S2
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| Molecular Weight |
4238.834
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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](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSCC(=O)NCCCCNC(=O)CSC[C@@H](C(=O)N[C@@H](CC(C)C)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(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)NC1=O
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| InChI |
InChI=1S/C187H290N54O55S2/c1-16-97(12)148(191)178(291)221-119(28-17-18-62-188)182(295)240-70-26-34-136(240)176(289)218-116(54-59-144(256)257)153(266)211-99(14)181(294)239-69-25-33-135(239)175(288)208-84-140(251)212-114(53-58-143(254)255)158(271)232-130(82-147(262)263)162(275)210-98(13)152(265)234-132(86-243)183(296)241-71-27-35-137(241)177(290)219-118(56-61-146(260)261)160(273)217-117(55-60-145(258)259)161(274)223-122(73-93(4)5)164(277)231-129(81-139(190)250)170(283)215-111(30-22-66-205-185(195)196)156(269)227-125(77-102-38-46-107(246)47-39-102)167(280)228-127(79-104-42-50-109(248)51-43-104)168(281)236-134-88-298-90-142(253)203-64-20-19-63-202-141(252)89-297-87-133(235-165(278)123(74-94(6)7)224-166(279)126(78-103-40-48-108(247)49-41-103)229-169(282)128(80-105-83-201-91-209-105)230-157(270)112(31-23-67-206-186(197)198)214-163(276)121(72-92(2)3)225-172(285)131(85-242)233-174(134)287)173(286)226-124(75-95(8)9)171(284)237-149(96(10)11)179(292)238-150(100(15)244)180(293)220-113(32-24-68-207-187(199)200)154(267)216-115(52-57-138(189)249)159(272)213-110(29-21-65-204-184(193)194)155(268)222-120(151(192)264)76-101-36-44-106(245)45-37-101/h36-51,83,91-100,110-137,148-150,242-248H,16-35,52-82,84-90,188,191H2,1-15H3,(H2,189,249)(H2,190,250)(H2,192,264)(H,201,209)(H,202,252)(H,203,253)(H,208,288)(H,210,275)(H,211,266)(H,212,251)(H,213,272)(H,214,276)(H,215,283)(H,216,267)(H,217,273)(H,218,289)(H,219,290)(H,220,293)(H,221,291)(H,222,268)(H,223,274)(H,224,279)(H,225,285)(H,226,286)(H,227,269)(H,228,280)(H,229,282)(H,230,270)(H,231,277)(H,232,271)(H,233,287)(H,234,265)(H,235,278)(H,236,281)(H,237,284)(H,238,292)(H,254,255)(H,256,257)(H,258,259)(H,260,261)(H,262,263)(H4,193,194,204)(H4,195,196,205)(H4,197,198,206)(H4,199,200,207)/t97-,98-,99-,100+,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-,136-,137-,148-,149-,150-/m0/s1
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| InChIKey |
MJHUDGNQBQVJPG-BKJRJADZSA-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