methyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-hexanoylamino]propanoate

C24H28N2O3 — CID 54377595

IUPACmethyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-hexanoylamino]propanoate
SMILESCCCCCC(=O)N(Cc1ccc(-c2ccccc2C#N)cc1)[C@@H](C)C(=O)OC
InChIInChI=1S/C24H28N2O3/c1-4-5-6-11-23(27)26(18(2)24(28)29-3)17-19-12-14-20(15-13-19)22-10-8-7-9-21(22)16-25/h7-10,12-15,18H,4-6,11,17H2,1-3H3/t18-/m0/s1
InChIKeyUXQOUOBPILOVQI-SFHVURJKSA-N
MW392.50 g/mol
LogP4.70
Rot. Bonds9

About methyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-hexanoylamino]propanoate

methyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-hexanoylamino]propanoate (PubChem CID 54377595) has the molecular formula C24H28N2O3 and a molecular weight of 392.50 g/mol. Its IUPAC name is methyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-hexanoylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-hexanoylamino]propanoate
PubChem CID54377595
Molecular FormulaC24H28N2O3
Molecular Weight392.50 g/mol
Exact Mass392.21
IUPAC Namemethyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-hexanoylamino]propanoate
SMILESCCCCCC(=O)N(Cc1ccc(-c2ccccc2C#N)cc1)[C@@H](C)C(=O)OC
InChIInChI=1S/C24H28N2O3/c1-4-5-6-11-23(27)26(18(2)24(28)29-3)17-19-12-14-20(15-13-19)22-10-8-7-9-21(22)16-25/h7-10,12-15,18H,4-6,11,17H2,1-3H3/t18-/m0/s1
InChIKeyUXQOUOBPILOVQI-SFHVURJKSA-N
XLogP4.70
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-hexanoylamino]propanoate 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

methyl (2R)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoate
CID 66577388
(2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoic acid;dichloro(methyl)alumane;3-methylbut-2-enyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoate
CID 160606873
2-[[4-(2-cyanophenyl)phenyl]methyl-propan-2-ylamino]acetamide
CID 18150302
methyl 2-[[4-[2-[(Z)-C-aminocarbonohydrazonoyl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoate
CID 144597321
2-[4-[2-(2-methoxyacetyl)-3-oxoheptyl]phenyl]benzonitrile
CID 10384107
benzyl (2S)-2-[butanoyl-[[6-(2-cyanophenyl)naphthalen-2-yl]methyl]amino]-3-methylbutanoate
CID 22859932
[(1R,2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]cyclohexyl] ethyl carbonate
CID 70044488
benzyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-methylbutanoate;pentanoyl chloride
CID 87407188
N-[[4-(2-cyanophenyl)phenyl]methyl]-N-(4,6-dimethyl-3-nitro-2-pyridinyl)pentanamide
CID 67713891
ethyl N-(2-aminophenyl)-N-[[4-(2-cyanophenyl)phenyl]methyl]carbamate
CID 141278476
benzyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-(5-oxohex-1-en-2-yl)amino]-3-methylbutanoate
CID 67564715
2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-oxo-2-propan-2-ylheptanoic acid
CID 59718054

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-hexanoylamino]propanoate?
The IUPAC name of methyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-hexanoylamino]propanoate (CID 54377595) is methyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-hexanoylamino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-hexanoylamino]propanoate?
The canonical SMILES for methyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-hexanoylamino]propanoate is CCCCCC(=O)N(Cc1ccc(-c2ccccc2C#N)cc1)[C@@H](C)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-hexanoylamino]propanoate?
The InChIKey is UXQOUOBPILOVQI-SFHVURJKSA-N. The full InChI is InChI=1S/C24H28N2O3/c1-4-5-6-11-23(27)26(18(2)24(28)29-3)17-19-12-14-20(15-13-19)22-10-8-7-9-21(22)16-25/h7-10,12-15,18H,4-6,11,17H2,1-3H3/t18-/m0/s1.
What are the key properties of methyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-hexanoylamino]propanoate?
methyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-hexanoylamino]propanoate has a molecular weight of 392.50 g/mol, XLogP of 4.70, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-hexanoylamino]propanoate is sourced from PubChem (CID 54377595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).