General Information of the Compound
| Compound ID |
CP0527059
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| Compound Name |
4-[[(4R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-carboxypropanoyl]amino]-16-benzyl-4-[[(1S)-1-carboxy-2-methylpropyl]carbamoyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-7-yl]methyl]benzoic acid
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| Structure |
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| Formula |
C51H64N10O13S2
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| Molecular Weight |
1089.264
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| Canonical SMILES |
CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(cc2)C(O)=O)C(=O)N1)C(O)=O
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| InChI |
InChI=1S/C51H64N10O13S2/c1-27(2)42(51(73)74)61-49(70)40-26-76-75-25-39(59-43(64)33(53)23-41(62)63)48(69)57-36(20-28-10-4-3-5-11-28)45(66)58-38(22-31-24-54-34-13-7-6-12-32(31)34)47(68)55-35(14-8-9-19-52)44(65)56-37(46(67)60-40)21-29-15-17-30(18-16-29)50(71)72/h3-7,10-13,15-18,24,27,33,35-40,42,54H,8-9,14,19-23,25-26,52-53H2,1-2H3,(H,55,68)(H,56,65)(H,57,69)(H,58,66)(H,59,64)(H,60,67)(H,61,70)(H,62,63)(H,71,72)(H,73,74)/t33-,35-,36-,37-,38-,39-,40-,42-/m0/s1
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| InChIKey |
UFGWPJRXZGMHPR-LOWSNRHLSA-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