General Information of the Compound
| Compound ID |
CP0964727
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| Compound Name |
(S)-5-((3R,6S,9S,12S,15S,18S,21S,24R)-3-((6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S)-33-((1H-imidazol-5-yl)methyl)-1,41-diamino-24-(2-amino-2-oxoethyl)-6-((S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-ylcarbamoyl)-9-(3-amino-3-oxopropyl)-12-(3-guanidinopropyl)-30-(4-hydroxybenzyl)-15-((R)-1-hydroxyethyl)-1,41-diimino-21,27-diisobutyl-18-isopropyl-8,11,14,17,20,23,26,29,32,35-decaoxo-2,7,10,13,16,19,22,25,28,31,34,40-dodecaazahentetracontan-36-ylcarbamoyl)-21-(2-amino-2-oxoethyl)-18-(3-guanidinopropyl)-12,15-bis(4-hydroxybenzyl)-6-(hydroxymethyl)-9-methyl-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)-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-((S)-2-amino-3-(1H-imidazol-5-yl)propanamido)-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 |
C188H286N58O57S2
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| Molecular Weight |
4334.839
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@@H](N)Cc1cnc[nH]1)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]1CSCC(=O)NCCCCNC(=O)CSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)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](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC1=O
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| InChI |
InChI=1S/C188H286N58O57S2/c1-13-94(8)149(242-154(273)109(190)75-103-80-203-89-212-103)180(299)226-119(25-14-15-59-189)183(302)245-67-23-31-135(245)177(296)223-116(51-56-144(262)263)155(274)216-97(11)182(301)244-66-22-30-134(244)176(295)211-82-140(257)217-114(50-55-143(260)261)160(279)236-129(79-147(268)269)165(284)215-96(10)153(272)238-131(84-248)184(303)246-68-24-32-136(246)178(297)224-118(53-58-146(266)267)162(281)222-117(52-57-145(264)265)163(282)239-133-86-305-88-142(259)206-61-17-16-60-205-141(258)87-304-85-132(240-173(292)130(83-247)237-152(271)95(9)214-164(283)123(72-100-35-43-106(251)44-36-100)231-168(287)124(73-101-37-45-107(252)46-38-101)230-158(277)111(27-19-63-208-186(197)198)219-170(289)127(77-138(192)255)235-175(133)294)174(293)220-112(28-20-64-209-187(199)200)159(278)233-126(76-104-81-204-90-213-104)169(288)232-125(74-102-39-47-108(253)48-40-102)167(286)228-121(69-91(2)3)166(285)234-128(78-139(193)256)171(290)229-122(70-92(4)5)172(291)241-148(93(6)7)179(298)243-150(98(12)249)181(300)225-113(29-21-65-210-188(201)202)156(275)221-115(49-54-137(191)254)161(280)218-110(26-18-62-207-185(195)196)157(276)227-120(151(194)270)71-99-33-41-105(250)42-34-99/h33-48,80-81,89-98,109-136,148-150,247-253H,13-32,49-79,82-88,189-190H2,1-12H3,(H2,191,254)(H2,192,255)(H2,193,256)(H2,194,270)(H,203,212)(H,204,213)(H,205,258)(H,206,259)(H,211,295)(H,214,283)(H,215,284)(H,216,274)(H,217,257)(H,218,280)(H,219,289)(H,220,293)(H,221,275)(H,222,281)(H,223,296)(H,224,297)(H,225,300)(H,226,299)(H,227,276)(H,228,286)(H,229,290)(H,230,277)(H,231,287)(H,232,288)(H,233,278)(H,234,285)(H,235,294)(H,236,279)(H,237,271)(H,238,272)(H,239,282)(H,240,292)(H,241,291)(H,242,273)(H,243,298)(H,260,261)(H,262,263)(H,264,265)(H,266,267)(H,268,269)(H4,195,196,207)(H4,197,198,208)(H4,199,200,209)(H4,201,202,210)/t94-,95-,96-,97-,98+,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-,136-,148-,149-,150-/m0/s1
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| InChIKey |
MBHUQVCMYWSKSR-FYEVNGNQSA-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