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

C30H39N3O4 — CID 10391460

IUPACethyl (2S)-2-[[3-[(4-cyanobenzoyl)amino]-2,2-dimethylnonanoyl]amino]-3-phenylpropanoate
SMILESCCCCCCC(NC(=O)c1ccc(C#N)cc1)C(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCC
InChIInChI=1S/C30H39N3O4/c1-5-7-8-12-15-26(33-27(34)24-18-16-23(21-31)17-19-24)30(3,4)29(36)32-25(28(35)37-6-2)20-22-13-10-9-11-14-22/h9-11,13-14,16-19,25-26H,5-8,12,15,20H2,1-4H3,(H,32,36)(H,33,34)/t25-,26?/m0/s1
InChIKeyMXDAOEAHZKUMCQ-PMCHYTPCSA-N
MW505.66 g/mol
LogP4.94
Rot. Bonds14

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

ethyl (2S)-2-[[3-[(4-cyanobenzoyl)amino]-2,2-dimethylnonanoyl]amino]-3-phenylpropanoate (PubChem CID 10391460) has the molecular formula C30H39N3O4 and a molecular weight of 505.66 g/mol. Its IUPAC name is ethyl (2S)-2-[[3-[(4-cyanobenzoyl)amino]-2,2-dimethylnonanoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[3-[(4-cyanobenzoyl)amino]-2,2-dimethylnonanoyl]amino]-3-phenylpropanoate
PubChem CID10391460
Molecular FormulaC30H39N3O4
Molecular Weight505.66 g/mol
Exact Mass505.29
IUPAC Nameethyl (2S)-2-[[3-[(4-cyanobenzoyl)amino]-2,2-dimethylnonanoyl]amino]-3-phenylpropanoate
SMILESCCCCCCC(NC(=O)c1ccc(C#N)cc1)C(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCC
InChIInChI=1S/C30H39N3O4/c1-5-7-8-12-15-26(33-27(34)24-18-16-23(21-31)17-19-24)30(3,4)29(36)32-25(28(35)37-6-2)20-22-13-10-9-11-14-22/h9-11,13-14,16-19,25-26H,5-8,12,15,20H2,1-4H3,(H,32,36)(H,33,34)/t25-,26?/m0/s1
InChIKeyMXDAOEAHZKUMCQ-PMCHYTPCSA-N
XLogP4.94
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.66
LogP ≤ 54.94
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-dimethylnonanoyl]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

Npc171139
CID 9832120
Asperphenamate
CID 173952
Aurantiamide Acetate
CID 10026486
l-Phenylalanine-, N-(p-toluoyl)-, methyl ester
CID 531438
N-(1-Ethoxy-1-oxo-3-phenylpropan-2-yl)benzenecarboximidic acid
CID 209394
N-benzoyl-phenylalanine methyl ester
CID 569674
2-(4-Cyanophenylcarboxamido)-1,1-dimethyl-4-phenylpentanoic anhydride
CID 10394816
(2-Benzamido-3-phenylpropyl) 2-benzamido-3-phenylpropanoate
CID 328238
Alanine, N-benzoyl-3-phenyl-, cyanomethyl ester, L-
CID 47313
2-(4-methylphenyl)-2-oxoethyl N-(4-methylbenzoyl)glycylglycinate
CID 1613147
(S)-2-[3-(4-Cyano-benzoylamino)-2,2-dimethyl-nonanoylamino]-3-phenyl-propionic acid propyl ester
CID 10529952
(S)-2-[3-(4-Cyano-benzoylamino)-2,2-dimethyl-nonanoylamino]-3-phenyl-propionic acid isopropyl ester
CID 10625780

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[3-[(4-cyanobenzoyl)amino]-2,2-dimethylnonanoyl]amino]-3-phenylpropanoate?
The IUPAC name of ethyl (2S)-2-[[3-[(4-cyanobenzoyl)amino]-2,2-dimethylnonanoyl]amino]-3-phenylpropanoate (CID 10391460) is ethyl (2S)-2-[[3-[(4-cyanobenzoyl)amino]-2,2-dimethylnonanoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for ethyl (2S)-2-[[3-[(4-cyanobenzoyl)amino]-2,2-dimethylnonanoyl]amino]-3-phenylpropanoate?
The canonical SMILES for ethyl (2S)-2-[[3-[(4-cyanobenzoyl)amino]-2,2-dimethylnonanoyl]amino]-3-phenylpropanoate is CCCCCCC(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-dimethylnonanoyl]amino]-3-phenylpropanoate?
The InChIKey is MXDAOEAHZKUMCQ-PMCHYTPCSA-N. The full InChI is InChI=1S/C30H39N3O4/c1-5-7-8-12-15-26(33-27(34)24-18-16-23(21-31)17-19-24)30(3,4)29(36)32-25(28(35)37-6-2)20-22-13-10-9-11-14-22/h9-11,13-14,16-19,25-26H,5-8,12,15,20H2,1-4H3,(H,32,36)(H,33,34)/t25-,26?/m0/s1.
What are the key properties of ethyl (2S)-2-[[3-[(4-cyanobenzoyl)amino]-2,2-dimethylnonanoyl]amino]-3-phenylpropanoate?
ethyl (2S)-2-[[3-[(4-cyanobenzoyl)amino]-2,2-dimethylnonanoyl]amino]-3-phenylpropanoate has a molecular weight of 505.66 g/mol, XLogP of 4.94, 14 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-dimethylnonanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 10391460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).