General Information of the Compound
| Compound ID |
CP0193653
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| Compound Name |
(2S)-2-[[(4S,7S,10S,13S,16S,19S)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-carboxypropanoyl]amino]-16-benzyl-7-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-3,3,20,20-tetramethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-methylbutanoic acid
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| Structure |
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| Formula |
C54H72N10O12S2
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| Molecular Weight |
1117.362
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| Canonical SMILES |
CC(C)[C@H](NC(=O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@@H](N)CC(O)=O)C(C)(C)SSC1(C)C)C(O)=O
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| InChI |
InChI=1S/C54H72N10O12S2/c1-29(2)42(52(75)76)62-51(74)44-54(5,6)78-77-53(3,4)43(63-45(68)35(56)27-41(66)67)50(73)61-38(24-30-14-8-7-9-15-30)47(70)60-40(26-32-28-57-36-17-11-10-16-34(32)36)48(71)58-37(18-12-13-23-55)46(69)59-39(49(72)64-44)25-31-19-21-33(65)22-20-31/h7-11,14-17,19-22,28-29,35,37-40,42-44,57,65H,12-13,18,23-27,55-56H2,1-6H3,(H,58,71)(H,59,69)(H,60,70)(H,61,73)(H,62,74)(H,63,68)(H,64,72)(H,66,67)(H,75,76)/t35-,37-,38-,39-,40-,42-,43-,44-/m0/s1
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| InChIKey |
RTOREIRGIQARBE-IHTALPIPSA-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