General Information of the Compound
| Compound ID |
CP0437089
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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)-10-(3-amino-3-oxopropyl)-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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| Structure |
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| Formula |
C46H63N11O12S2
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| Molecular Weight |
1026.209
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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](Cc2ccccc2)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/C46H63N11O12S2/c1-25(2)19-30(40(63)50-23-38(49)61)55-45(68)35-9-6-17-57(35)46(69)34-24-71-70-18-16-39(62)51-31(21-27-10-12-28(58)13-11-27)42(65)53-32(20-26-7-4-3-5-8-26)43(66)52-29(14-15-36(47)59)41(64)54-33(22-37(48)60)44(67)56-34/h3-5,7-8,10-13,25,29-35,58H,6,9,14-24H2,1-2H3,(H2,47,59)(H2,48,60)(H2,49,61)(H,50,63)(H,51,62)(H,52,66)(H,53,65)(H,54,64)(H,55,68)(H,56,67)/t29-,30-,31-,32-,33-,34-,35-/m0/s1
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| InChIKey |
KGXOESVISRDYLN-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: PT01658, Oxytocin receptor
Protein ID: PT01839, Vasopressin V1a receptor