General Information of the Compound
| Compound ID |
CP0387245
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| Compound Name |
3-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-4-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-10-(3-amino-3-oxopropyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-13-yl]propanoic acid
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| Structure |
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| Formula |
C42H61N11O14S2
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| Molecular Weight |
1008.147
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
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| InChI |
InChI=1S/C42H61N11O14S2/c1-21(2)16-26(36(61)46-19-33(45)57)51-41(66)30-4-3-14-53(30)42(67)29-20-69-68-15-13-34(58)47-27(17-22-5-7-23(54)8-6-22)39(64)49-25(10-12-35(59)60)37(62)48-24(9-11-31(43)55)38(63)50-28(18-32(44)56)40(65)52-29/h5-8,21,24-30,54H,3-4,9-20H2,1-2H3,(H2,43,55)(H2,44,56)(H2,45,57)(H,46,61)(H,47,58)(H,48,62)(H,49,64)(H,50,63)(H,51,66)(H,52,65)(H,59,60)/t24-,25-,26-,27-,28-,29-,30-/m0/s1
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| InChIKey |
BTWXQMURROTUBO-FLMSMKGQSA-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