[(3S)-5,5-dimethyl-3-phenylhexyl]-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]carbamic acid

C29H36N2O3 — CID 118400758

IUPAC[(3S)-5,5-dimethyl-3-phenylhexyl]-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]carbamic acid
SMILESC[C@@H](c1ccc(-c2ccc(=O)n(C)c2)cc1)N(CC[C@H](CC(C)(C)C)c1ccccc1)C(=O)O
InChIInChI=1S/C29H36N2O3/c1-21(22-11-13-24(14-12-22)26-15-16-27(32)30(5)20-26)31(28(33)34)18-17-25(19-29(2,3)4)23-9-7-6-8-10-23/h6-16,20-21,25H,17-19H2,1-5H3,(H,33,34)/t21-,25+/m0/s1
InChIKeyJFWNAMJJVBEELY-SQJMNOBHSA-N
MW460.62 g/mol
LogP6.70
Rot. Bonds8

About [(3S)-5,5-dimethyl-3-phenylhexyl]-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]carbamic acid

[(3S)-5,5-dimethyl-3-phenylhexyl]-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]carbamic acid (PubChem CID 118400758) has the molecular formula C29H36N2O3 and a molecular weight of 460.62 g/mol. Its IUPAC name is [(3S)-5,5-dimethyl-3-phenylhexyl]-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]carbamic acid.

Molecular Properties

Compound Name[(3S)-5,5-dimethyl-3-phenylhexyl]-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]carbamic acid
PubChem CID118400758
Molecular FormulaC29H36N2O3
Molecular Weight460.62 g/mol
Exact Mass460.27
IUPAC Name[(3S)-5,5-dimethyl-3-phenylhexyl]-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]carbamic acid
SMILESC[C@@H](c1ccc(-c2ccc(=O)n(C)c2)cc1)N(CC[C@H](CC(C)(C)C)c1ccccc1)C(=O)O
InChIInChI=1S/C29H36N2O3/c1-21(22-11-13-24(14-12-22)26-15-16-27(32)30(5)20-26)31(28(33)34)18-17-25(19-29(2,3)4)23-9-7-6-8-10-23/h6-16,20-21,25H,17-19H2,1-5H3,(H,33,34)/t21-,25+/m0/s1
InChIKeyJFWNAMJJVBEELY-SQJMNOBHSA-N
XLogP6.70
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.62
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(3S)-5,5-dimethyl-3-phenylhexyl]-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]carbamic acid with MolForge

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Related Compounds

N-(2,2-diphenylethyl)-N-ethyl-1,5-dimethyl-6-oxopyridine-3-carboxamide
CID 164609644
(E)-N-[(4-tert-butylphenyl)methyl]-3-[4-[(piperidin-4-ylamino)methyl]phenyl]prop-2-enamide
CID 44535217
3-Hydroxy-1-[[4-(4-methylphenyl)phenyl]methyl]pyridin-2-one
CID 71142099
1-[(3-Fluorophenyl)methyl]-5-(4-methylphenyl)pyridin-2-one
CID 69441583
[(3S)-3-(4-fluorophenyl)hex-5-enyl]-[(1S)-1-[4-(2-oxo-1H-pyridin-3-yl)phenyl]ethyl]carbamic acid
CID 89502802
[(3R)-3-(3-fluorophenyl)-5-hydroxy-5-methylhexyl]-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]carbamic acid
CID 89791789
[(1S)-1-[4-(5-fluoro-1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-[(3R)-5-hydroxy-5-methyl-3-phenylhexyl]carbamic acid
CID 89940081
[(1S)-1-[4-[1-(difluoromethyl)-6-oxo-3-pyridinyl]phenyl]ethyl]-[(3R)-5-hydroxy-5-methyl-3-phenylhexyl]carbamic acid
CID 89940087
[(1S)-1-[4-(1-ethyl-6-oxo-3-pyridinyl)phenyl]ethyl]-[(3R)-3-(4-fluorophenyl)-5-hydroxy-5-methylhexyl]carbamic acid
CID 118400693
[(3S)-3-(4-fluorophenyl)hex-5-enyl]-[(1S)-1-(4-methylphenyl)ethyl]carbamic acid
CID 124191639
[(3S)-3-(4-fluorophenyl)-6-hydroxyhexyl]-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]carbamic acid
CID 124191652
5-Fluoro-1-[(4-pentan-2-ylphenyl)methyl]pyridin-2-one
CID 154956081

Frequently Asked Questions

What is the IUPAC name of [(3S)-5,5-dimethyl-3-phenylhexyl]-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]carbamic acid?
The IUPAC name of [(3S)-5,5-dimethyl-3-phenylhexyl]-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]carbamic acid (CID 118400758) is [(3S)-5,5-dimethyl-3-phenylhexyl]-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]carbamic acid.
What is the SMILES notation for [(3S)-5,5-dimethyl-3-phenylhexyl]-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]carbamic acid?
The canonical SMILES for [(3S)-5,5-dimethyl-3-phenylhexyl]-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]carbamic acid is C[C@@H](c1ccc(-c2ccc(=O)n(C)c2)cc1)N(CC[C@H](CC(C)(C)C)c1ccccc1)C(=O)O.
What is the InChIKey of [(3S)-5,5-dimethyl-3-phenylhexyl]-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]carbamic acid?
The InChIKey is JFWNAMJJVBEELY-SQJMNOBHSA-N. The full InChI is InChI=1S/C29H36N2O3/c1-21(22-11-13-24(14-12-22)26-15-16-27(32)30(5)20-26)31(28(33)34)18-17-25(19-29(2,3)4)23-9-7-6-8-10-23/h6-16,20-21,25H,17-19H2,1-5H3,(H,33,34)/t21-,25+/m0/s1.
What are the key properties of [(3S)-5,5-dimethyl-3-phenylhexyl]-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]carbamic acid?
[(3S)-5,5-dimethyl-3-phenylhexyl]-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]carbamic acid has a molecular weight of 460.62 g/mol, XLogP of 6.70, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-5,5-dimethyl-3-phenylhexyl]-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]carbamic acid is sourced from PubChem (CID 118400758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).