General Information of the Compound
| Compound ID |
CP0474276
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| Compound Name |
(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C46H69N11O12S2
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| Molecular Weight |
1032.257
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1CCCCC1)C(=O)NCC(N)=O
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| InChI |
InChI=1S/C46H69N11O12S2/c1-3-25(2)39-45(68)52-29(15-16-35(47)59)41(64)53-32(22-36(48)60)42(65)55-33(24-71-70-19-17-38(62)51-31(43(66)56-39)21-27-11-13-28(58)14-12-27)46(69)57-18-7-10-34(57)44(67)54-30(40(63)50-23-37(49)61)20-26-8-5-4-6-9-26/h11-14,25-26,29-34,39,58H,3-10,15-24H2,1-2H3,(H2,47,59)(H2,48,60)(H2,49,61)(H,50,63)(H,51,62)(H,52,68)(H,53,64)(H,54,67)(H,55,65)(H,56,66)/t25-,29-,30-,31-,32-,33-,34-,39-/m0/s1
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| InChIKey |
QOSUQVBNAGEWTM-SQIBDWRESA-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: PT01658, Oxytocin receptor
Protein ID: PT01839, Vasopressin V1a receptor