General Information of the Compound
| Compound ID |
CP0858767
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| Compound Name |
(3R,6R,9S,12R,15S)-12-benzyl-9-(3-carbamimidamidopropyl)-15-(1H-imidazol-5-ylmethyl)-6-(naphthalen-2-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 |
C44H48N12O8S
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| Molecular Weight |
905.011
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| Canonical SMILES |
N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)c2cc([N+](=O)[O-])ccc2SC[C@@H](C(N)=O)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC1=O
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| InChI |
InChI=1S/C44H48N12O8S/c45-38(57)36-23-65-37-15-14-30(56(63)64)21-31(37)39(58)52-35(20-29-22-48-24-50-29)43(62)54-33(18-25-7-2-1-3-8-25)41(60)51-32(11-6-16-49-44(46)47)40(59)53-34(42(61)55-36)19-26-12-13-27-9-4-5-10-28(27)17-26/h1-5,7-10,12-15,17,21-22,24,32-36H,6,11,16,18-20,23H2,(H2,45,57)(H,48,50)(H,51,60)(H,52,58)(H,53,59)(H,54,62)(H,55,61)(H4,46,47,49)/t32-,33+,34+,35-,36-/m0/s1
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| InChIKey |
PRPVNAJQUHNHLC-PYHSBISQSA-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