General Information of the Compound
| Compound ID |
CP0634571
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| Compound Name |
(3S,6S,9S,12S,15S)-3-((3S,6S,9S,12S,15S,18S,24S,27S,30S,33S,36S,39S,42S)-42-((1H-imidazol-5-yl)methyl)-1-((S)-1-((S)-2-((S)-2-((S)-4-carboxy-2-(17-carboxyheptadecanamido)butanamido)propanamido)-3-hydroxypropanoyl)pyrrolidin-2-yl)-36-(2-carboxyethyl)-24-(3-guanidinopropyl)-9-((R)-1-hydroxyethyl)-6,30-bis(hydroxymethyl)-3,18,27,39-tetraisobutyl-15-isopropyl-12,33-dimethyl-1,4,7,10,13,16,19,22,25,28,31,34,37,40-tetradecaoxo-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecaazatritetracontanamido)-15-((S)-2-((6S,9S,12S,15S)-1-amino-19-((S)-2-((S)-1-((S)-1-((S)-2-carbamoylpyrrolidin-1-yl)-3-hydroxy-1-oxopropan-2-ylamino)-4-carboxy-1-oxobutan-2-ylcarbamoyl)pyrrolidin-1-yl)-12-(2-carboxyethyl)-9,15-bis((R)-1-hydroxyethyl)-1-imino-7,10,13,16,19-pentaoxo-2,8,11,14,17-pentaazanonadecan-6-ylcarbamoyl)pyrrolidine-1-carbonyl)-12-((R)-1-hydroxyethyl)-6-isobutyl-9,17-dimethyl-4,7,10,13-tetraoxo-5,8,11,14-tetraazaoctadecane-1-carboxylic acid
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| Structure |
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| Formula |
C166H278N42O54
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| Molecular Weight |
3726.29
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)CCCCCCCCCCCCCCCCC(=O)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
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| InChI |
InChI=1S/C166H278N42O54/c1-82(2)67-105(194-158(256)129(88(13)14)200-137(235)92(18)181-159(257)131(94(20)214)204-153(251)113(78-210)197-150(248)109(71-86(9)10)193-156(254)119-48-42-66-208(119)164(262)114(79-211)198-136(234)90(16)178-140(238)100(51-56-124(222)223)182-120(217)49-35-33-31-29-27-25-23-24-26-28-30-32-34-36-50-123(220)221)139(237)175-75-121(218)183-98(43-37-61-173-165(168)169)141(239)190-108(70-85(7)8)149(247)196-112(77-209)152(250)180-89(15)135(233)184-101(52-57-125(224)225)142(240)191-107(69-84(5)6)148(246)192-110(73-97-74-172-81-177-97)151(249)185-102(53-58-126(226)227)143(241)189-106(68-83(3)4)147(245)179-91(17)138(236)201-132(95(21)215)161(259)195-111(72-87(11)12)162(260)207-65-41-47-118(207)155(253)186-99(44-38-62-174-166(170)171)145(243)203-133(96(22)216)160(258)188-104(55-60-128(230)231)146(244)202-130(93(19)213)157(255)176-76-122(219)205-63-40-46-117(205)154(252)187-103(54-59-127(228)229)144(242)199-115(80-212)163(261)206-64-39-45-116(206)134(167)232/h74,81-96,98-119,129-133,209-216H,23-73,75-80H2,1-22H3,(H2,167,232)(H,172,177)(H,175,237)(H,176,255)(H,178,238)(H,179,245)(H,180,250)(H,181,257)(H,182,217)(H,183,218)(H,184,233)(H,185,249)(H,186,253)(H,187,252)(H,188,258)(H,189,241)(H,190,239)(H,191,240)(H,192,246)(H,193,254)(H,194,256)(H,195,259)(H,196,247)(H,197,248)(H,198,234)(H,199,242)(H,200,235)(H,201,236)(H,202,244)(H,203,243)(H,204,251)(H,220,221)(H,222,223)(H,224,225)(H,226,227)(H,228,229)(H,230,231)(H4,168,169,173)(H4,170,171,174)/t89-,90-,91-,92-,93+,94+,95+,96+,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,129-,130-,131-,132-,133-/m0/s1
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| InChIKey |
ZXLIEHIPJRPSCE-LKILDZQOSA-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