(2R)-N-cyclohexyl-2-[3-(4-ethylphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]butanamide

C29H40N2O3 — CID 100593047

IUPAC(2R)-N-cyclohexyl-2-[3-(4-ethylphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]butanamide
SMILESCCc1ccc(CCC(=O)N(Cc2cccc(OC)c2)[C@H](CC)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C29H40N2O3/c1-4-22-14-16-23(17-15-22)18-19-28(32)31(21-24-10-9-13-26(20-24)34-3)27(5-2)29(33)30-25-11-7-6-8-12-25/h9-10,13-17,20,25,27H,4-8,11-12,18-19,21H2,1-3H3,(H,30,33)/t27-/m1/s1
InChIKeyKBWDOOHJDLJDBG-HHHXNRCGSA-N
MW464.65 g/mol
LogP5.45
Rot. Bonds11

About (2R)-N-cyclohexyl-2-[3-(4-ethylphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]butanamide

(2R)-N-cyclohexyl-2-[3-(4-ethylphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]butanamide (PubChem CID 100593047) has the molecular formula C29H40N2O3 and a molecular weight of 464.65 g/mol. Its IUPAC name is (2R)-N-cyclohexyl-2-[3-(4-ethylphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]butanamide.

Molecular Properties

Compound Name(2R)-N-cyclohexyl-2-[3-(4-ethylphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]butanamide
PubChem CID100593047
Molecular FormulaC29H40N2O3
Molecular Weight464.65 g/mol
Exact Mass464.30
IUPAC Name(2R)-N-cyclohexyl-2-[3-(4-ethylphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]butanamide
SMILESCCc1ccc(CCC(=O)N(Cc2cccc(OC)c2)[C@H](CC)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C29H40N2O3/c1-4-22-14-16-23(17-15-22)18-19-28(32)31(21-24-10-9-13-26(20-24)34-3)27(5-2)29(33)30-25-11-7-6-8-12-25/h9-10,13-17,20,25,27H,4-8,11-12,18-19,21H2,1-3H3,(H,30,33)/t27-/m1/s1
InChIKeyKBWDOOHJDLJDBG-HHHXNRCGSA-N
XLogP5.45
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.65
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-cyclopentyl-2-[(3-methoxyphenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]butanamide
CID 132611390
N-cyclopentyl-2-[3-(3,4-diethoxyphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]butanamide
CID 132620714
N-cyclohexyl-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(3-methoxyphenyl)methyl]amino]butanamide
CID 132618630
N-cyclohexyl-2-[[2-(4-methoxyphenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 132613131
(2R)-N-cyclopentyl-2-[(3-methoxyphenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-3-phenylpropanamide
CID 100546377
N-cyclohexyl-2-[[2-(4-fluorophenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 132611759
2-[[2-(4-chlorophenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132613717
N-cyclopentyl-2-[[2-(4-methoxyphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 132613364
(2S)-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100588679
(2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100598445
(2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-(2-phenylsulfanylacetyl)amino]butanamide
CID 100588455
2-[(3-methoxyphenyl)methyl-(3-phenylpropanoyl)amino]-N-propan-2-ylbutanamide
CID 132704807

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclohexyl-2-[3-(4-ethylphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]butanamide?
The IUPAC name of (2R)-N-cyclohexyl-2-[3-(4-ethylphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]butanamide (CID 100593047) is (2R)-N-cyclohexyl-2-[3-(4-ethylphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]butanamide.
What is the SMILES notation for (2R)-N-cyclohexyl-2-[3-(4-ethylphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]butanamide?
The canonical SMILES for (2R)-N-cyclohexyl-2-[3-(4-ethylphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]butanamide is CCc1ccc(CCC(=O)N(Cc2cccc(OC)c2)[C@H](CC)C(=O)NC2CCCCC2)cc1.
What is the InChIKey of (2R)-N-cyclohexyl-2-[3-(4-ethylphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]butanamide?
The InChIKey is KBWDOOHJDLJDBG-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H40N2O3/c1-4-22-14-16-23(17-15-22)18-19-28(32)31(21-24-10-9-13-26(20-24)34-3)27(5-2)29(33)30-25-11-7-6-8-12-25/h9-10,13-17,20,25,27H,4-8,11-12,18-19,21H2,1-3H3,(H,30,33)/t27-/m1/s1.
What are the key properties of (2R)-N-cyclohexyl-2-[3-(4-ethylphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]butanamide?
(2R)-N-cyclohexyl-2-[3-(4-ethylphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]butanamide has a molecular weight of 464.65 g/mol, XLogP of 5.45, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-cyclohexyl-2-[3-(4-ethylphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]butanamide is sourced from PubChem (CID 100593047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).