ethyl (2S)-2-[[3-[(4-cyanobenzoyl)amino]-2,2-dimethylpentadecanoyl]amino]-3-phenylpropanoate

C36H51N3O4 — CID 10817205

IUPACethyl (2S)-2-[[3-[(4-cyanobenzoyl)amino]-2,2-dimethylpentadecanoyl]amino]-3-phenylpropanoate
SMILESCCCCCCCCCCCCC(NC(=O)c1ccc(C#N)cc1)C(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCC
InChIInChI=1S/C36H51N3O4/c1-5-7-8-9-10-11-12-13-14-18-21-32(39-33(40)30-24-22-29(27-37)23-25-30)36(3,4)35(42)38-31(34(41)43-6-2)26-28-19-16-15-17-20-28/h15-17,19-20,22-25,31-32H,5-14,18,21,26H2,1-4H3,(H,38,42)(H,39,40)/t31-,32?/m0/s1
InChIKeyNVAWZZQDFKVKHY-CYZZXXEPSA-N
MW589.82 g/mol
LogP7.28
Rot. Bonds20

About ethyl (2S)-2-[[3-[(4-cyanobenzoyl)amino]-2,2-dimethylpentadecanoyl]amino]-3-phenylpropanoate

ethyl (2S)-2-[[3-[(4-cyanobenzoyl)amino]-2,2-dimethylpentadecanoyl]amino]-3-phenylpropanoate (PubChem CID 10817205) has the molecular formula C36H51N3O4 and a molecular weight of 589.82 g/mol. Its IUPAC name is ethyl (2S)-2-[[3-[(4-cyanobenzoyl)amino]-2,2-dimethylpentadecanoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[3-[(4-cyanobenzoyl)amino]-2,2-dimethylpentadecanoyl]amino]-3-phenylpropanoate
PubChem CID10817205
Molecular FormulaC36H51N3O4
Molecular Weight589.82 g/mol
Exact Mass589.39
IUPAC Nameethyl (2S)-2-[[3-[(4-cyanobenzoyl)amino]-2,2-dimethylpentadecanoyl]amino]-3-phenylpropanoate
SMILESCCCCCCCCCCCCC(NC(=O)c1ccc(C#N)cc1)C(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCC
InChIInChI=1S/C36H51N3O4/c1-5-7-8-9-10-11-12-13-14-18-21-32(39-33(40)30-24-22-29(27-37)23-25-30)36(3,4)35(42)38-31(34(41)43-6-2)26-28-19-16-15-17-20-28/h15-17,19-20,22-25,31-32H,5-14,18,21,26H2,1-4H3,(H,38,42)(H,39,40)/t31-,32?/m0/s1
InChIKeyNVAWZZQDFKVKHY-CYZZXXEPSA-N
XLogP7.28
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.82
LogP ≤ 57.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (2S)-2-[[3-[(4-cyanobenzoyl)amino]-2,2-dimethylpentadecanoyl]amino]-3-phenylpropanoate 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

propan-2-yl (2S)-2-[[3-[(4-cyanobenzoyl)amino]-2,2-dimethylnonanoyl]amino]-3-phenylpropanoate
CID 10625780
(3S)-3-[(4-cyanobenzoyl)amino]-2,2-dimethylheptanoic acid
CID 129385584
hexyl 2-benzamido-3-phenylpropanoate
CID 569464
4-cyano-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]benzamide
CID 101492596
4-cyano-N-[1-[(4-cyanobenzoyl)amino]nonyl]benzamide
CID 91237344
ethyl 2-acetamido-3-(4-cyanophenyl)propanoate
CID 10869023
methyl (2S)-2-[[2-[(4-cyanobenzoyl)-methylamino]-2-methylpropanoyl]amino]-3-phenylpropanoate
CID 101039218
ethyl 2-[(4-nitrobenzoyl)amino]-3-phenylpropanoate
CID 12607993
octyl 2-(2,2,3,3,3-pentafluoropropanoylamino)-3-phenylpropanoate
CID 91719484
ethyl (2S)-3-phenyl-2-[(3,4,5-trihydroxybenzoyl)amino]propanoate
CID 129232233
heptadecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-phenylpropanoate
CID 91719472
tetradecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-phenylpropanoate
CID 91719469

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[3-[(4-cyanobenzoyl)amino]-2,2-dimethylpentadecanoyl]amino]-3-phenylpropanoate?
The IUPAC name of ethyl (2S)-2-[[3-[(4-cyanobenzoyl)amino]-2,2-dimethylpentadecanoyl]amino]-3-phenylpropanoate (CID 10817205) is ethyl (2S)-2-[[3-[(4-cyanobenzoyl)amino]-2,2-dimethylpentadecanoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for ethyl (2S)-2-[[3-[(4-cyanobenzoyl)amino]-2,2-dimethylpentadecanoyl]amino]-3-phenylpropanoate?
The canonical SMILES for ethyl (2S)-2-[[3-[(4-cyanobenzoyl)amino]-2,2-dimethylpentadecanoyl]amino]-3-phenylpropanoate is CCCCCCCCCCCCC(NC(=O)c1ccc(C#N)cc1)C(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCC.
What is the InChIKey of ethyl (2S)-2-[[3-[(4-cyanobenzoyl)amino]-2,2-dimethylpentadecanoyl]amino]-3-phenylpropanoate?
The InChIKey is NVAWZZQDFKVKHY-CYZZXXEPSA-N. The full InChI is InChI=1S/C36H51N3O4/c1-5-7-8-9-10-11-12-13-14-18-21-32(39-33(40)30-24-22-29(27-37)23-25-30)36(3,4)35(42)38-31(34(41)43-6-2)26-28-19-16-15-17-20-28/h15-17,19-20,22-25,31-32H,5-14,18,21,26H2,1-4H3,(H,38,42)(H,39,40)/t31-,32?/m0/s1.
What are the key properties of ethyl (2S)-2-[[3-[(4-cyanobenzoyl)amino]-2,2-dimethylpentadecanoyl]amino]-3-phenylpropanoate?
ethyl (2S)-2-[[3-[(4-cyanobenzoyl)amino]-2,2-dimethylpentadecanoyl]amino]-3-phenylpropanoate has a molecular weight of 589.82 g/mol, XLogP of 7.28, 20 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[3-[(4-cyanobenzoyl)amino]-2,2-dimethylpentadecanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 10817205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).