(2S)-N-cyclohexyl-2-[3-(3,4-diethoxyphenyl)propanoyl-[(4-methoxyphenyl)methyl]amino]butanamide

C31H44N2O5 — CID 100599845

IUPAC(2S)-N-cyclohexyl-2-[3-(3,4-diethoxyphenyl)propanoyl-[(4-methoxyphenyl)methyl]amino]butanamide
SMILESCCOc1ccc(CCC(=O)N(Cc2ccc(OC)cc2)[C@@H](CC)C(=O)NC2CCCCC2)cc1OCC
InChIInChI=1S/C31H44N2O5/c1-5-27(31(35)32-25-11-9-8-10-12-25)33(22-24-13-17-26(36-4)18-14-24)30(34)20-16-23-15-19-28(37-6-2)29(21-23)38-7-3/h13-15,17-19,21,25,27H,5-12,16,20,22H2,1-4H3,(H,32,35)/t27-/m0/s1
InChIKeyPRWIMNRGXDOWFD-MHZLTWQESA-N
MW524.70 g/mol
LogP5.68
Rot. Bonds14

About (2S)-N-cyclohexyl-2-[3-(3,4-diethoxyphenyl)propanoyl-[(4-methoxyphenyl)methyl]amino]butanamide

(2S)-N-cyclohexyl-2-[3-(3,4-diethoxyphenyl)propanoyl-[(4-methoxyphenyl)methyl]amino]butanamide (PubChem CID 100599845) has the molecular formula C31H44N2O5 and a molecular weight of 524.70 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-[3-(3,4-diethoxyphenyl)propanoyl-[(4-methoxyphenyl)methyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-N-cyclohexyl-2-[3-(3,4-diethoxyphenyl)propanoyl-[(4-methoxyphenyl)methyl]amino]butanamide
PubChem CID100599845
Molecular FormulaC31H44N2O5
Molecular Weight524.70 g/mol
Exact Mass524.33
IUPAC Name(2S)-N-cyclohexyl-2-[3-(3,4-diethoxyphenyl)propanoyl-[(4-methoxyphenyl)methyl]amino]butanamide
SMILESCCOc1ccc(CCC(=O)N(Cc2ccc(OC)cc2)[C@@H](CC)C(=O)NC2CCCCC2)cc1OCC
InChIInChI=1S/C31H44N2O5/c1-5-27(31(35)32-25-11-9-8-10-12-25)33(22-24-13-17-26(36-4)18-14-24)30(34)20-16-23-15-19-28(37-6-2)29(21-23)38-7-3/h13-15,17-19,21,25,27H,5-12,16,20,22H2,1-4H3,(H,32,35)/t27-/m0/s1
InChIKeyPRWIMNRGXDOWFD-MHZLTWQESA-N
XLogP5.68
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.70
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclohexylbutanamide
CID 132618643
N-cyclopentyl-2-[3-(3,4-diethoxyphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]butanamide
CID 132620714
2-[(4-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclopentylbutanamide
CID 132621358
(2R)-2-[benzyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-cyclohexylbutanamide
CID 100527518
(2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100598445
N-cyclopentyl-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]butanamide
CID 132615461
2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133263604
(2R)-N-cyclohexyl-2-[4-(4-methoxyphenoxy)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide
CID 100598775
(2R)-2-[(4-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100605038
(2R)-N-cyclohexyl-2-[3-(4-ethylphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]butanamide
CID 100593047
(2R)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]butanamide
CID 100598727
N-cyclohexyl-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 132614969

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-2-[3-(3,4-diethoxyphenyl)propanoyl-[(4-methoxyphenyl)methyl]amino]butanamide?
The IUPAC name of (2S)-N-cyclohexyl-2-[3-(3,4-diethoxyphenyl)propanoyl-[(4-methoxyphenyl)methyl]amino]butanamide (CID 100599845) is (2S)-N-cyclohexyl-2-[3-(3,4-diethoxyphenyl)propanoyl-[(4-methoxyphenyl)methyl]amino]butanamide.
What is the SMILES notation for (2S)-N-cyclohexyl-2-[3-(3,4-diethoxyphenyl)propanoyl-[(4-methoxyphenyl)methyl]amino]butanamide?
The canonical SMILES for (2S)-N-cyclohexyl-2-[3-(3,4-diethoxyphenyl)propanoyl-[(4-methoxyphenyl)methyl]amino]butanamide is CCOc1ccc(CCC(=O)N(Cc2ccc(OC)cc2)[C@@H](CC)C(=O)NC2CCCCC2)cc1OCC.
What is the InChIKey of (2S)-N-cyclohexyl-2-[3-(3,4-diethoxyphenyl)propanoyl-[(4-methoxyphenyl)methyl]amino]butanamide?
The InChIKey is PRWIMNRGXDOWFD-MHZLTWQESA-N. The full InChI is InChI=1S/C31H44N2O5/c1-5-27(31(35)32-25-11-9-8-10-12-25)33(22-24-13-17-26(36-4)18-14-24)30(34)20-16-23-15-19-28(37-6-2)29(21-23)38-7-3/h13-15,17-19,21,25,27H,5-12,16,20,22H2,1-4H3,(H,32,35)/t27-/m0/s1.
What are the key properties of (2S)-N-cyclohexyl-2-[3-(3,4-diethoxyphenyl)propanoyl-[(4-methoxyphenyl)methyl]amino]butanamide?
(2S)-N-cyclohexyl-2-[3-(3,4-diethoxyphenyl)propanoyl-[(4-methoxyphenyl)methyl]amino]butanamide has a molecular weight of 524.70 g/mol, XLogP of 5.68, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclohexyl-2-[3-(3,4-diethoxyphenyl)propanoyl-[(4-methoxyphenyl)methyl]amino]butanamide is sourced from PubChem (CID 100599845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).