General Information of the Compound
| Compound ID |
CP0456166
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| Compound Name |
(5R,8S,11S,14R,17S,20S)-8-benzyl-11,17-bis[3-(diaminomethylideneamino)propyl]-20-(3,3-diphenylpropanoylamino)-7,10,13,16,19-pentaoxo-14-(sulfanylmethyl)-3,22-dithia-6,9,12,15,18-pentazabicyclo[22.3.1]octacosa-1(27),24(28),25-triene-5-carboxamide
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| Structure |
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| Formula |
C53H69N13O7S3
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| Molecular Weight |
1096.42
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| Canonical SMILES |
NC(=N)NCCC[C@@H]1NC(=O)[C@@H](CSCc2cccc(CSC[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CS)NC1=O)C(N)=O)c2)NC(=O)CC(c1ccccc1)c1ccccc1
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| InChI |
InChI=1S/C53H69N13O7S3/c54-46(68)43-31-75-29-34-15-10-16-35(25-34)30-76-32-44(61-45(67)27-38(36-17-6-2-7-18-36)37-19-8-3-9-20-37)51(73)63-40(22-12-24-60-53(57)58)48(70)65-42(28-74)50(72)62-39(21-11-23-59-52(55)56)47(69)64-41(49(71)66-43)26-33-13-4-1-5-14-33/h1-10,13-20,25,38-44,74H,11-12,21-24,26-32H2,(H2,54,68)(H,61,67)(H,62,72)(H,63,73)(H,64,69)(H,65,70)(H,66,71)(H4,55,56,59)(H4,57,58,60)/t39-,40-,41-,42-,43-,44+/m0/s1
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| InChIKey |
BAHMPQOLSPZLJH-GCXOEQSJSA-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