(2S)-4-cyclohexyl-N-[2-(4-methoxyanilino)ethyl]-2-[[(2R)-2-phenylbutanoyl]amino]butanamide

C29H41N3O3 — CID 11408999

IUPAC(2S)-4-cyclohexyl-N-[2-(4-methoxyanilino)ethyl]-2-[[(2R)-2-phenylbutanoyl]amino]butanamide
SMILESCCC(C(=O)N[C@@H](CCC1CCCCC1)C(=O)NCCNc1ccc(OC)cc1)c1ccccc1
InChIInChI=1S/C29H41N3O3/c1-3-26(23-12-8-5-9-13-23)28(33)32-27(19-14-22-10-6-4-7-11-22)29(34)31-21-20-30-24-15-17-25(35-2)18-16-24/h5,8-9,12-13,15-18,22,26-27,30H,3-4,6-7,10-11,14,19-21H2,1-2H3,(H,31,34)(H,32,33)/t26?,27-/m0/s1
InChIKeyFFGFAKXCDRIVLI-GEVKEYJPSA-N
MW479.67 g/mol
LogP5.26
Rot. Bonds13

About (2S)-4-cyclohexyl-N-[2-(4-methoxyanilino)ethyl]-2-[[(2R)-2-phenylbutanoyl]amino]butanamide

(2S)-4-cyclohexyl-N-[2-(4-methoxyanilino)ethyl]-2-[[(2R)-2-phenylbutanoyl]amino]butanamide (PubChem CID 11408999) has the molecular formula C29H41N3O3 and a molecular weight of 479.67 g/mol. Its IUPAC name is (2S)-4-cyclohexyl-N-[2-(4-methoxyanilino)ethyl]-2-[[(2R)-2-phenylbutanoyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-4-cyclohexyl-N-[2-(4-methoxyanilino)ethyl]-2-[[(2R)-2-phenylbutanoyl]amino]butanamide
PubChem CID11408999
Molecular FormulaC29H41N3O3
Molecular Weight479.67 g/mol
Exact Mass479.31
IUPAC Name(2S)-4-cyclohexyl-N-[2-(4-methoxyanilino)ethyl]-2-[[(2R)-2-phenylbutanoyl]amino]butanamide
SMILESCCC(C(=O)N[C@@H](CCC1CCCCC1)C(=O)NCCNc1ccc(OC)cc1)c1ccccc1
InChIInChI=1S/C29H41N3O3/c1-3-26(23-12-8-5-9-13-23)28(33)32-27(19-14-22-10-6-4-7-11-22)29(34)31-21-20-30-24-15-17-25(35-2)18-16-24/h5,8-9,12-13,15-18,22,26-27,30H,3-4,6-7,10-11,14,19-21H2,1-2H3,(H,31,34)(H,32,33)/t26?,27-/m0/s1
InChIKeyFFGFAKXCDRIVLI-GEVKEYJPSA-N
XLogP5.26
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.67
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-4-cyclohexyl-N-[2-(4-methoxyanilino)ethyl]-2-[[(2R)-2-phenylbutanoyl]amino]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-4-phenoxybenzamide
CID 23648337
N-[3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-3-phenylbenzamide
CID 74078104
N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-3-phenylbenzamide
CID 23648334
N-[1-(4-methoxyphenyl)propyl]-2-phenylbutanamide
CID 43027690
(2R)-2,5-diamino-N-[(2S)-4-cyclohexyl-1-oxo-1-(3-phenylpropylamino)butan-2-yl]pentanamide
CID 20662149
N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-3-(dimethylamino)benzamide
CID 11374748
3-bromo-N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-4-methylbenzamide
CID 11168269
N-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]-2-phenyl-1,3-thiazole-4-carboxamide
CID 11478528
N-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]-3-(3-methoxyphenyl)benzamide
CID 11180766
N-cycloheptyl-2-phenylbutanamide
CID 2890971
N-[2-(4-methoxyanilino)ethyl]propanamide
CID 12709131
4-[2-(4-methoxyphenyl)butanoylamino]-5-phenylpentanoic acid
CID 120690192

Frequently Asked Questions

What is the IUPAC name of (2S)-4-cyclohexyl-N-[2-(4-methoxyanilino)ethyl]-2-[[(2R)-2-phenylbutanoyl]amino]butanamide?
The IUPAC name of (2S)-4-cyclohexyl-N-[2-(4-methoxyanilino)ethyl]-2-[[(2R)-2-phenylbutanoyl]amino]butanamide (CID 11408999) is (2S)-4-cyclohexyl-N-[2-(4-methoxyanilino)ethyl]-2-[[(2R)-2-phenylbutanoyl]amino]butanamide.
What is the SMILES notation for (2S)-4-cyclohexyl-N-[2-(4-methoxyanilino)ethyl]-2-[[(2R)-2-phenylbutanoyl]amino]butanamide?
The canonical SMILES for (2S)-4-cyclohexyl-N-[2-(4-methoxyanilino)ethyl]-2-[[(2R)-2-phenylbutanoyl]amino]butanamide is CCC(C(=O)N[C@@H](CCC1CCCCC1)C(=O)NCCNc1ccc(OC)cc1)c1ccccc1.
What is the InChIKey of (2S)-4-cyclohexyl-N-[2-(4-methoxyanilino)ethyl]-2-[[(2R)-2-phenylbutanoyl]amino]butanamide?
The InChIKey is FFGFAKXCDRIVLI-GEVKEYJPSA-N. The full InChI is InChI=1S/C29H41N3O3/c1-3-26(23-12-8-5-9-13-23)28(33)32-27(19-14-22-10-6-4-7-11-22)29(34)31-21-20-30-24-15-17-25(35-2)18-16-24/h5,8-9,12-13,15-18,22,26-27,30H,3-4,6-7,10-11,14,19-21H2,1-2H3,(H,31,34)(H,32,33)/t26?,27-/m0/s1.
What are the key properties of (2S)-4-cyclohexyl-N-[2-(4-methoxyanilino)ethyl]-2-[[(2R)-2-phenylbutanoyl]amino]butanamide?
(2S)-4-cyclohexyl-N-[2-(4-methoxyanilino)ethyl]-2-[[(2R)-2-phenylbutanoyl]amino]butanamide has a molecular weight of 479.67 g/mol, XLogP of 5.26, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-cyclohexyl-N-[2-(4-methoxyanilino)ethyl]-2-[[(2R)-2-phenylbutanoyl]amino]butanamide is sourced from PubChem (CID 11408999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).