General Information of the Compound
| Compound ID |
CP0452428
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| Compound Name |
(2S)-N-[(2S)-5-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopentan-2-yl]-1-[(7R,12R,15S,18S,21S)-7-amino-15,18-bis(2-amino-2-oxoethyl)-21-[(2S)-butan-2-yl]-6,14,17,20,23-pentaoxo-9,10-dithia-5,13,16,19,22-pentazaspiro[3.19]tricosane-12-carbonyl]pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C37H61N13O11S2
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| Molecular Weight |
928.109
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)C2(CCC2)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O
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| InChI |
InChI=1S/C37H61N13O11S2/c1-3-18(2)28-34(59)46-22(14-26(41)52)31(56)45-21(13-25(40)51)32(57)47-23(17-63-62-16-19(39)29(54)49-37(9-6-10-37)36(61)48-28)35(60)50-12-5-8-24(50)33(58)44-20(7-4-11-38)30(55)43-15-27(42)53/h18-24,28H,3-17,38-39H2,1-2H3,(H2,40,51)(H2,41,52)(H2,42,53)(H,43,55)(H,44,58)(H,45,56)(H,46,59)(H,47,57)(H,48,61)(H,49,54)/t18-,19-,20-,21-,22-,23-,24-,28-/m0/s1
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| InChIKey |
SVTIWZYXMBNYGF-YKRQYRESSA-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: PT01648, Vasopressin V2 receptor