4-[[[(1S)-1-(4-chlorophenyl)ethyl]-[[4-[3-(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)propyl]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid

C31H40ClN3O5 — CID 123781183

IUPAC4-[[[(1S)-1-(4-chlorophenyl)ethyl]-[[4-[3-(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)propyl]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCOc1cc(CN(CC2CCC(C(=O)O)CC2)[C@@H](C)c2ccc(Cl)cc2)ccc1CCCn1c(O)cn(C)c1=O
InChIInChI=1S/C31H40ClN3O5/c1-21(24-12-14-27(32)15-13-24)34(18-22-6-10-26(11-7-22)30(37)38)19-23-8-9-25(28(17-23)40-3)5-4-16-35-29(36)20-33(2)31(35)39/h8-9,12-15,17,20-22,26,36H,4-7,10-11,16,18-19H2,1-3H3,(H,37,38)/t21-,22?,26?/m0/s1
InChIKeyUITMJVVZWHIAGW-OKFDZGCWSA-N
MW570.13 g/mol
LogP5.64
Rot. Bonds12

About 4-[[[(1S)-1-(4-chlorophenyl)ethyl]-[[4-[3-(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)propyl]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid

4-[[[(1S)-1-(4-chlorophenyl)ethyl]-[[4-[3-(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)propyl]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 123781183) has the molecular formula C31H40ClN3O5 and a molecular weight of 570.13 g/mol. Its IUPAC name is 4-[[[(1S)-1-(4-chlorophenyl)ethyl]-[[4-[3-(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)propyl]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[[(1S)-1-(4-chlorophenyl)ethyl]-[[4-[3-(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)propyl]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID123781183
Molecular FormulaC31H40ClN3O5
Molecular Weight570.13 g/mol
Exact Mass569.27
IUPAC Name4-[[[(1S)-1-(4-chlorophenyl)ethyl]-[[4-[3-(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)propyl]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCOc1cc(CN(CC2CCC(C(=O)O)CC2)[C@@H](C)c2ccc(Cl)cc2)ccc1CCCn1c(O)cn(C)c1=O
InChIInChI=1S/C31H40ClN3O5/c1-21(24-12-14-27(32)15-13-24)34(18-22-6-10-26(11-7-22)30(37)38)19-23-8-9-25(28(17-23)40-3)5-4-16-35-29(36)20-33(2)31(35)39/h8-9,12-15,17,20-22,26,36H,4-7,10-11,16,18-19H2,1-3H3,(H,37,38)/t21-,22?,26?/m0/s1
InChIKeyUITMJVVZWHIAGW-OKFDZGCWSA-N
XLogP5.64
TPSA96.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.13
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[[(1S)-1-(4-chlorophenyl)ethyl]-[[4-[3-(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)propyl]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[[(1S)-1-(4-chlorophenyl)ethyl]-[[4-[3-(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)propyl]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 123781183) is 4-[[[(1S)-1-(4-chlorophenyl)ethyl]-[[4-[3-(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)propyl]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[[(1S)-1-(4-chlorophenyl)ethyl]-[[4-[3-(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)propyl]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[[(1S)-1-(4-chlorophenyl)ethyl]-[[4-[3-(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)propyl]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid is COc1cc(CN(CC2CCC(C(=O)O)CC2)[C@@H](C)c2ccc(Cl)cc2)ccc1CCCn1c(O)cn(C)c1=O.
What is the InChIKey of 4-[[[(1S)-1-(4-chlorophenyl)ethyl]-[[4-[3-(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)propyl]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is UITMJVVZWHIAGW-OKFDZGCWSA-N. The full InChI is InChI=1S/C31H40ClN3O5/c1-21(24-12-14-27(32)15-13-24)34(18-22-6-10-26(11-7-22)30(37)38)19-23-8-9-25(28(17-23)40-3)5-4-16-35-29(36)20-33(2)31(35)39/h8-9,12-15,17,20-22,26,36H,4-7,10-11,16,18-19H2,1-3H3,(H,37,38)/t21-,22?,26?/m0/s1.
What are the key properties of 4-[[[(1S)-1-(4-chlorophenyl)ethyl]-[[4-[3-(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)propyl]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid?
4-[[[(1S)-1-(4-chlorophenyl)ethyl]-[[4-[3-(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)propyl]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 570.13 g/mol, XLogP of 5.64, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(1S)-1-(4-chlorophenyl)ethyl]-[[4-[3-(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)propyl]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 123781183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).