General Information of the Compound
| Compound ID |
CP0527232
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| Compound Name |
(2S)-1-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-15-[(4-chlorophenyl)methyl]-5,8,11,14,17-pentaoxo-9-propan-2-yl-12-(thiophen-2-ylmethyl)-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C44H63ClN12O9S2
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| Molecular Weight |
1003.65
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| Canonical SMILES |
CNC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSCCCC(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)N[C@@H](Cc2cccs2)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N1
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| InChI |
InChI=1S/C44H63ClN12O9S2/c1-24(2)36-42(65)54-31(22-34(46)58)39(62)55-32(43(66)57-17-5-10-33(57)41(64)52-28(37(60)49-3)9-4-16-50-44(47)48)23-67-18-7-11-35(59)51-29(20-25-12-14-26(45)15-13-25)38(61)53-30(40(63)56-36)21-27-8-6-19-68-27/h6,8,12-15,19,24,28-33,36H,4-5,7,9-11,16-18,20-23H2,1-3H3,(H2,46,58)(H,49,60)(H,51,59)(H,52,64)(H,53,61)(H,54,65)(H,55,62)(H,56,63)(H4,47,48,50)/t28-,29+,30+,31+,32+,33+,36+/m1/s1
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| InChIKey |
LAFMJQTZSZZYJE-RSLIBYSRSA-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
Protein ID: PT01840, Vasopressin V1b receptor
Protein ID: PT01648, Vasopressin V2 receptor