General Information of the Compound
| Compound ID |
CP0882762
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| Compound Name |
(S)-2-(2-((S)-2-((S)-1-((6S,9S,12S,15S,18S)-15-((1H-imidazol-4-yl)methyl)-1-amino-6-((S)-1-((39S,42S)-39-(3-amino-3-oxopropyl)-1-(9H-fluoren-9-yl)-42-(3-guanidinopropyl)-3,37,40-trioxo-2,7,10,13,16,19,22,25,28,31,34-undecaoxa-4,38,41-triazatritetracontane)pyrrolidine-2-carboxamido)-18-(4-aminobutyl)-12-(hydroxymethyl)-1-imino-9-isobutyl-8-methyl-7,10,13,16,19-pentaoxo-2,8,11,14,17,20-hexaazadocosane)pyrrolidine-2-carboxamido)hexanamido)-2-methylpropanamido)-3-(4-bromophenyl)propanoic acid
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| Formula |
C108H169BrN24O29
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| Molecular Weight |
2347.583
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| Canonical SMILES |
CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)O
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| InChI |
InChI=1S/C108H169BrN24O29/c1-7-8-23-80(97(142)130-108(4,5)104(150)129-85(103(148)149)63-71-29-31-72(109)32-30-71)124-98(143)87-27-17-40-132(87)92(137)66-120-93(138)79(24-13-14-36-110)123-95(140)84(64-73-65-116-69-121-73)127-96(141)86(67-134)128-100(145)89(62-70(2)3)131(6)101(146)82(25-15-37-117-105(112)113)126-99(144)88-28-18-41-133(88)102(147)83(26-16-38-118-106(114)115)125-94(139)81(33-34-90(111)135)122-91(136)35-42-152-44-46-154-48-50-156-52-54-158-56-58-160-60-61-161-59-57-159-55-53-157-51-49-155-47-45-153-43-39-119-107(151)162-68-78-76-21-11-9-19-74(76)75-20-10-12-22-77(75)78/h9-12,19-22,29-32,65,69-70,78-89,134H,7-8,13-18,23-28,33-64,66-68,110H2,1-6H3,(H2,111,135)(H,116,121)(H,119,151)(H,120,138)(H,122,136)(H,123,140)(H,124,143)(H,125,139)(H,126,144)(H,127,141)(H,128,145)(H,129,150)(H,130,142)(H,148,149)(H4,112,113,117)(H4,114,115,118)/t79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-/m0/s1
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| InChIKey |
QRFRVZOYINOQSM-DZYLNUHTSA-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