General Information of the Compound
| Compound ID |
CP0844971
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| Compound Name |
(2S)-2-{[(2R)-1-{[(4S,7R,13R,16S)-13-benzyl-10-butyl-7-(carbamoylmethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}pyrrolidin-2-yl]formamido}-N-(carbamoylmethyl)-5-[(diaminomethylidene)amino]pentanamide
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| Structure |
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| Formula |
C47H67N13O11S2
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| Molecular Weight |
1054.267
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| Canonical SMILES |
CCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
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| InChI |
InChI=1S/C47H67N13O11S2/c1-2-3-11-31-41(66)58-34(24-37(48)62)44(69)59-35(46(71)60-20-8-13-36(60)45(70)56-30(12-7-19-52-47(50)51)40(65)53-25-38(49)63)26-73-72-21-18-39(64)54-32(23-28-14-16-29(61)17-15-28)42(67)57-33(43(68)55-31)22-27-9-5-4-6-10-27/h4-6,9-10,14-17,30-36,61H,2-3,7-8,11-13,18-26H2,1H3,(H2,48,62)(H2,49,63)(H,53,65)(H,54,64)(H,55,68)(H,56,70)(H,57,67)(H,58,66)(H,59,69)(H4,50,51,52)/t30-,31-,32-,33-,34-,35-,36-/m0/s1
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| InChIKey |
UIOTYQRSDYPTNC-QJCLFNHPSA-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
Protein ID: PT01840, Vasopressin V1b receptor
Protein ID: PT01648, Vasopressin V2 receptor