General Information of the Compound
| Compound ID |
CP0914203
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| Compound Name |
(2S,5S,8S,11S,14S,17S,20S,23S)-1-((3R,6S,9S,12S,15S,18S,21S,24R)-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-(4-hydroxybenzyl)-9,21-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)-23-((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)-14-(2-amino-2-oxoethyl)-20-(2-carboxyethyl)-11-(3-guanidinopropyl)-5,8-bis(4-hydroxybenzyl)-17-isobutyl-2-methyl-1,4,7,10,13,16,19,22-octaoxo-3,6,9,12,15,18,21-heptaazahexacosan-26-oic acid
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| Formula |
C185H285N55O55S2
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| Molecular Weight |
4223.779
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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](C)C(=O)N[C@H]1CSCC(=O)NCCCCNC(=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)NC1=O
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| InChI |
InChI=1S/C185H285N55O55S2/c1-15-94(10)146(190)176(290)221-117(27-16-17-61-186)180(294)239-69-25-33-133(239)174(288)218-114(53-58-142(255)256)152(266)211-97(13)179(293)238-68-24-32-132(238)173(287)207-83-138(250)212-112(52-57-141(253)254)157(271)232-128(81-145(261)262)162(276)210-95(11)150(264)233-129(84-241)181(295)240-70-26-34-134(240)175(289)219-116(55-60-144(259)260)159(273)217-115(54-59-143(257)258)160(274)223-120(72-91(4)5)164(278)230-126(79-136(188)248)169(283)215-109(29-21-65-204-183(194)195)155(269)226-123(76-101-39-47-106(245)48-40-101)167(281)227-122(75-100-37-45-105(244)46-38-100)161(275)209-96(12)151(265)234-130-85-296-87-139(251)201-62-18-19-63-202-140(252)88-297-86-131(172(286)236-147(93(8)9)177(291)237-148(98(14)242)178(292)220-111(31-23-67-206-185(198)199)153(267)216-113(51-56-135(187)247)158(272)213-108(28-20-64-203-182(192)193)154(268)222-118(149(191)263)74-99-35-43-104(243)44-36-99)235-170(284)127(80-137(189)249)231-165(279)121(73-92(6)7)224-166(280)124(77-102-41-49-107(246)50-42-102)228-168(282)125(78-103-82-200-89-208-103)229-156(270)110(30-22-66-205-184(196)197)214-163(277)119(71-90(2)3)225-171(130)285/h35-50,82,89-98,108-134,146-148,241-246H,15-34,51-81,83-88,186,190H2,1-14H3,(H2,187,247)(H2,188,248)(H2,189,249)(H2,191,263)(H,200,208)(H,201,251)(H,202,252)(H,207,287)(H,209,275)(H,210,276)(H,211,266)(H,212,250)(H,213,272)(H,214,277)(H,215,283)(H,216,267)(H,217,273)(H,218,288)(H,219,289)(H,220,292)(H,221,290)(H,222,268)(H,223,274)(H,224,280)(H,225,285)(H,226,269)(H,227,281)(H,228,282)(H,229,270)(H,230,278)(H,231,279)(H,232,271)(H,233,264)(H,234,265)(H,235,284)(H,236,286)(H,237,291)(H,253,254)(H,255,256)(H,257,258)(H,259,260)(H,261,262)(H4,192,193,203)(H4,194,195,204)(H4,196,197,205)(H4,198,199,206)/t94-,95-,96-,97-,98+,108-,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-,146-,147-,148-/m0/s1
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| InChIKey |
QOBJZYASKVIGEI-SWSXKRTPSA-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