General Information of the Compound
| Compound ID |
CP0412902
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| Compound Name |
(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-10-(2-methylpropyl)-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 |
C44H68N10O11S2
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| Molecular Weight |
977.221
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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](CC(C)C)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O
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| InChI |
InChI=1S/C44H68N10O11S2/c1-7-25(6)37-43(64)51-29(18-24(4)5)39(60)49-31(20-34(45)56)40(61)52-32(22-67-66-16-14-36(58)48-30(41(62)53-37)19-26-10-12-27(55)13-11-26)44(65)54-15-8-9-33(54)42(63)50-28(17-23(2)3)38(59)47-21-35(46)57/h10-13,23-25,28-33,37,55H,7-9,14-22H2,1-6H3,(H2,45,56)(H2,46,57)(H,47,59)(H,48,58)(H,49,60)(H,50,63)(H,51,64)(H,52,61)(H,53,62)/t25-,28-,29-,30-,31-,32-,33-,37-/m0/s1
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| InChIKey |
NBSZEMZQYUOAGB-BETGVLFBSA-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