General Information of the Compound
| Compound ID |
CP0420536
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| Compound Name |
(2S)-N-[(2S)-5-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopentan-2-yl]-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-(3-aminopropyl)-13-benzyl-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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| Synonyms |
CHEMBL219272
D[Orn4,Orn8]VP
d[Orn4,Orn8]VP
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| Structure |
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| Formula |
C45H64N12O11S2
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| Molecular Weight |
1013.214
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| Canonical SMILES |
NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
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| InChI |
InChI=1S/C45H64N12O11S2/c46-17-4-9-29(39(62)50-24-37(49)60)53-44(67)35-11-6-19-57(35)45(68)34-25-70-69-20-16-38(61)51-31(22-27-12-14-28(58)15-13-27)41(64)54-32(21-26-7-2-1-3-8-26)42(65)52-30(10-5-18-47)40(63)55-33(23-36(48)59)43(66)56-34/h1-3,7-8,12-15,29-35,58H,4-6,9-11,16-25,46-47H2,(H2,48,59)(H2,49,60)(H,50,62)(H,51,61)(H,52,65)(H,53,67)(H,54,64)(H,55,63)(H,56,66)/t29-,30-,31-,32-,33-,34-,35-/m0/s1
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| InChIKey |
NLYHQDXERCUYHP-POFDKVPJSA-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: PT01510, Oxytocin receptor
Protein ID: PT03188, Vasopressin V1b receptor
Clinical Information about the Compound