General Information of the Compound
| Compound ID |
CP0498186
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| Compound Name |
(2S)-2-[[(4R,7S,10S,13R,16S,19S)-10-(3-aminopropyl)-16-benzyl-19-[[(2S)-2,6-diaminohexanoyl]amino]-7-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-20,20-dimethyl-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 |
C53H73N11O10S2
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| Molecular Weight |
1088.368
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| Canonical SMILES |
CC(C)[C@H](NC(=O)[C@@H]1CSSC(C)(C)[C@@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(O)=O
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| InChI |
InChI=1S/C53H73N11O10S2/c1-30(2)43(52(73)74)63-50(71)42-29-75-76-53(3,4)44(64-45(66)36(56)16-10-11-23-54)51(72)61-40(25-31-13-6-5-7-14-31)47(68)60-41(27-33-28-57-37-17-9-8-15-35(33)37)49(70)58-38(18-12-24-55)46(67)59-39(48(69)62-42)26-32-19-21-34(65)22-20-32/h5-9,13-15,17,19-22,28,30,36,38-44,57,65H,10-12,16,18,23-27,29,54-56H2,1-4H3,(H,58,70)(H,59,67)(H,60,68)(H,61,72)(H,62,69)(H,63,71)(H,64,66)(H,73,74)/t36-,38-,39-,40-,41+,42-,43-,44-/m0/s1
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| InChIKey |
XNCVUKDKMATEGT-CEIXKLMOSA-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