General Information of the Compound
| Compound ID |
CP0401890
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| Compound Name |
(2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-5-methyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)-methylamino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C45H70N12O12S2
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| Molecular Weight |
1035.261
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@H](N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)CC(N)=O
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| InChI |
InChI=1S/C45H70N12O12S2/c1-7-24(4)37-42(66)50-28(14-15-34(47)59)39(63)52-31(19-35(48)60)44(68)56(6)33(22-71-70-21-27(46)38(62)51-29(40(64)54-37)18-25-10-12-26(58)13-11-25)45(69)57-16-8-9-32(57)41(65)53-30(17-23(2)3)43(67)55(5)20-36(49)61/h10-13,23-24,27-33,37,58H,7-9,14-22,46H2,1-6H3,(H2,47,59)(H2,48,60)(H2,49,61)(H,50,66)(H,51,62)(H,52,63)(H,53,65)(H,54,64)/t24-,27-,28-,29-,30-,31-,32-,33-,37-/m0/s1
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| InChIKey |
FQSMDIBKSOVSRY-XTDTXPIQSA-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