General Information of the Compound
| Compound ID |
CP0384523
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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-oxo-1-(propan-2-ylamino)pentan-2-yl]pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C46H67ClN12O9S2
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| Molecular Weight |
1031.704
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| Canonical SMILES |
CC(C)NC(=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/C46H67ClN12O9S2/c1-25(2)38-44(67)56-33(23-36(48)60)41(64)57-34(45(68)59-18-6-11-35(59)43(66)54-30(39(62)52-26(3)4)10-5-17-51-46(49)50)24-69-19-8-12-37(61)53-31(21-27-13-15-28(47)16-14-27)40(63)55-32(42(65)58-38)22-29-9-7-20-70-29/h7,9,13-16,20,25-26,30-35,38H,5-6,8,10-12,17-19,21-24H2,1-4H3,(H2,48,60)(H,52,62)(H,53,61)(H,54,66)(H,55,63)(H,56,67)(H,57,64)(H,58,65)(H4,49,50,51)/t30-,31+,32+,33+,34+,35+,38+/m1/s1
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| InChIKey |
SBGJNYGRUDHZFZ-PFAGHSOOSA-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