General Information of the Compound
| Compound ID |
CP0493412
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| Compound Name |
(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-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 |
C40H59N11O12S2
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| Molecular Weight |
950.111
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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](C)C(=O)NCC(N)=O
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| InChI |
InChI=1S/C40H59N11O12S2/c1-4-20(2)33-39(62)47-24(11-12-29(41)53)35(58)48-26(17-30(42)54)36(59)49-27(40(63)51-14-5-6-28(51)38(61)45-21(3)34(57)44-18-31(43)55)19-65-64-15-13-32(56)46-25(37(60)50-33)16-22-7-9-23(52)10-8-22/h7-10,20-21,24-28,33,52H,4-6,11-19H2,1-3H3,(H2,41,53)(H2,42,54)(H2,43,55)(H,44,57)(H,45,61)(H,46,56)(H,47,62)(H,48,58)(H,49,59)(H,50,60)/t20-,21-,24-,25-,26-,27-,28-,33-/m0/s1
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| InChIKey |
KCACOCMJFIQJKE-IEDLRAGVSA-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