(2S)-N-cyclohexyl-2-[3,3-diphenylpropanoyl-[(4-methylphenyl)methyl]amino]butanamide

C33H40N2O2 — CID 100547623

IUPAC(2S)-N-cyclohexyl-2-[3,3-diphenylpropanoyl-[(4-methylphenyl)methyl]amino]butanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)CC(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H40N2O2/c1-3-31(33(37)34-29-17-11-6-12-18-29)35(24-26-21-19-25(2)20-22-26)32(36)23-30(27-13-7-4-8-14-27)28-15-9-5-10-16-28/h4-5,7-10,13-16,19-22,29-31H,3,6,11-12,17-18,23-24H2,1-2H3,(H,34,37)/t31-/m0/s1
InChIKeyVKFSDLOPHWLHTP-HKBQPEDESA-N
MW496.70 g/mol
LogP6.77
Rot. Bonds10

About (2S)-N-cyclohexyl-2-[3,3-diphenylpropanoyl-[(4-methylphenyl)methyl]amino]butanamide

(2S)-N-cyclohexyl-2-[3,3-diphenylpropanoyl-[(4-methylphenyl)methyl]amino]butanamide (PubChem CID 100547623) has the molecular formula C33H40N2O2 and a molecular weight of 496.70 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-[3,3-diphenylpropanoyl-[(4-methylphenyl)methyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-N-cyclohexyl-2-[3,3-diphenylpropanoyl-[(4-methylphenyl)methyl]amino]butanamide
PubChem CID100547623
Molecular FormulaC33H40N2O2
Molecular Weight496.70 g/mol
Exact Mass496.31
IUPAC Name(2S)-N-cyclohexyl-2-[3,3-diphenylpropanoyl-[(4-methylphenyl)methyl]amino]butanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)CC(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H40N2O2/c1-3-31(33(37)34-29-17-11-6-12-18-29)35(24-26-21-19-25(2)20-22-26)32(36)23-30(27-13-7-4-8-14-27)28-15-9-5-10-16-28/h4-5,7-10,13-16,19-22,29-31H,3,6,11-12,17-18,23-24H2,1-2H3,(H,34,37)/t31-/m0/s1
InChIKeyVKFSDLOPHWLHTP-HKBQPEDESA-N
XLogP6.77
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.70
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[benzyl(3,3-diphenylpropanoyl)amino]-N-cyclohexylbutanamide
CID 100527162
(2R)-2-[benzyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-cyclohexylbutanamide
CID 100522257
2-[3,3-diphenylpropanoyl-[(4-methylphenyl)methyl]amino]-N-methylbutanamide
CID 132668468
(2R)-N-cyclohexyl-2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]butanamide
CID 100546698
(2R)-N-cyclohexyl-2-[(4-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 100543818
(2R)-2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100543049
(2R)-N-cyclohexyl-2-[[2-(2-methylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 100542461
(2R)-N-cyclohexyl-2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]butanamide
CID 100542852
(2S)-2-[benzyl(butanoyl)amino]-N-cyclohexylbutanamide
CID 100528481
(2R)-N-cyclohexyl-2-[[2-(2,5-dimethylphenyl)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 100547918
(2S)-2-[benzyl-[2-(2-methylphenyl)acetyl]amino]-N-cyclohexylbutanamide
CID 100528650
(2S)-2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100548200

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-2-[3,3-diphenylpropanoyl-[(4-methylphenyl)methyl]amino]butanamide?
The IUPAC name of (2S)-N-cyclohexyl-2-[3,3-diphenylpropanoyl-[(4-methylphenyl)methyl]amino]butanamide (CID 100547623) is (2S)-N-cyclohexyl-2-[3,3-diphenylpropanoyl-[(4-methylphenyl)methyl]amino]butanamide.
What is the SMILES notation for (2S)-N-cyclohexyl-2-[3,3-diphenylpropanoyl-[(4-methylphenyl)methyl]amino]butanamide?
The canonical SMILES for (2S)-N-cyclohexyl-2-[3,3-diphenylpropanoyl-[(4-methylphenyl)methyl]amino]butanamide is CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)CC(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S)-N-cyclohexyl-2-[3,3-diphenylpropanoyl-[(4-methylphenyl)methyl]amino]butanamide?
The InChIKey is VKFSDLOPHWLHTP-HKBQPEDESA-N. The full InChI is InChI=1S/C33H40N2O2/c1-3-31(33(37)34-29-17-11-6-12-18-29)35(24-26-21-19-25(2)20-22-26)32(36)23-30(27-13-7-4-8-14-27)28-15-9-5-10-16-28/h4-5,7-10,13-16,19-22,29-31H,3,6,11-12,17-18,23-24H2,1-2H3,(H,34,37)/t31-/m0/s1.
What are the key properties of (2S)-N-cyclohexyl-2-[3,3-diphenylpropanoyl-[(4-methylphenyl)methyl]amino]butanamide?
(2S)-N-cyclohexyl-2-[3,3-diphenylpropanoyl-[(4-methylphenyl)methyl]amino]butanamide has a molecular weight of 496.70 g/mol, XLogP of 6.77, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclohexyl-2-[3,3-diphenylpropanoyl-[(4-methylphenyl)methyl]amino]butanamide is sourced from PubChem (CID 100547623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).