General Information of the Compound
| Compound ID |
CP0518087
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| Compound Name |
(4S)-4-amino-5-[[(4R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-16-benzyl-4-[[(1S)-1-carboxy-2-methylpropyl]carbamoyl]-7-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C51H66N10O12S2
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| Molecular Weight |
1075.281
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| Canonical SMILES |
CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CCC(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)cc2)C(=O)N1)C(O)=O
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| InChI |
InChI=1S/C51H66N10O12S2/c1-28(2)43(51(72)73)61-50(71)41-27-75-74-26-40(59-44(65)34(53)19-20-42(63)64)49(70)57-37(22-29-10-4-3-5-11-29)46(67)58-39(24-31-25-54-35-13-7-6-12-33(31)35)48(69)55-36(14-8-9-21-52)45(66)56-38(47(68)60-41)23-30-15-17-32(62)18-16-30/h3-7,10-13,15-18,25,28,34,36-41,43,54,62H,8-9,14,19-24,26-27,52-53H2,1-2H3,(H,55,69)(H,56,66)(H,57,70)(H,58,67)(H,59,65)(H,60,68)(H,61,71)(H,63,64)(H,72,73)/t34-,36-,37-,38-,39-,40-,41-,43-/m0/s1
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| InChIKey |
MSTLTQOHLQRCSA-MXGZSICKSA-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