General Information of the Compound
| Compound ID |
CP0424853
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| Compound Name |
(2S)-2-[[(4R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-carboxypropanoyl]amino]-16-benzyl-7-[(4-hydroxy-3-nitrophenyl)methyl]-13-(1H-indol-3-ylmethyl)-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 |
C50H63N11O14S2
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| Molecular Weight |
1106.251
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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(O)c(c2)[N+]([O-])=O)C(=O)N1)C(O)=O
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| InChI |
InChI=1S/C50H63N11O14S2/c1-26(2)42(50(72)73)60-49(71)38-25-77-76-24-37(58-43(65)31(52)22-41(63)64)48(70)56-34(18-27-10-4-3-5-11-27)45(67)57-36(21-29-23-53-32-13-7-6-12-30(29)32)47(69)54-33(14-8-9-17-51)44(66)55-35(46(68)59-38)19-28-15-16-40(62)39(20-28)61(74)75/h3-7,10-13,15-16,20,23,26,31,33-38,42,53,62H,8-9,14,17-19,21-22,24-25,51-52H2,1-2H3,(H,54,69)(H,55,66)(H,56,70)(H,57,67)(H,58,65)(H,59,68)(H,60,71)(H,63,64)(H,72,73)/t31-,33-,34-,35-,36-,37-,38-,42-/m0/s1
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| InChIKey |
QJEYQSYCZILCOL-RVRROHMFSA-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