General Information of the Compound
| Compound ID |
CP0877954
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| Compound Name |
(3R,6S,9S,12R,15S)-12-benzyl-9-(3-carbamimidamidopropyl)-15-(cyclopentylmethyl)-6-(1H-indol-3-ylmethyl)-19-nitro-5,8,11,14,17-pentaoxo-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1,4,7,10,13,16-benzothiapentazacyclononadecine-3-carboxamide
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| Structure |
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| Formula |
C44H53N11O8S
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| Molecular Weight |
896.044
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| Canonical SMILES |
N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC2CCCC2)NC(=O)c2cc([N+](=O)[O-])ccc2SC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
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| InChI |
InChI=1S/C44H53N11O8S/c45-38(56)36-24-64-37-17-16-28(55(62)63)22-30(37)39(57)51-33(19-26-11-4-5-12-26)42(60)52-34(20-25-9-2-1-3-10-25)41(59)50-32(15-8-18-48-44(46)47)40(58)53-35(43(61)54-36)21-27-23-49-31-14-7-6-13-29(27)31/h1-3,6-7,9-10,13-14,16-17,22-23,26,32-36,49H,4-5,8,11-12,15,18-21,24H2,(H2,45,56)(H,50,59)(H,51,57)(H,52,60)(H,53,58)(H,54,61)(H4,46,47,48)/t32-,33-,34+,35-,36-/m0/s1
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| InChIKey |
UULYKBINLBCEQN-AGEXMYHWSA-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