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

C31H41N3O4 — CID 10529952

IUPACpropyl (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)OCCC
InChIInChI=1S/C31H41N3O4/c1-5-7-8-12-15-27(34-28(35)25-18-16-24(22-32)17-19-25)31(3,4)30(37)33-26(29(36)38-20-6-2)21-23-13-10-9-11-14-23/h9-11,13-14,16-19,26-27H,5-8,12,15,20-21H2,1-4H3,(H,33,37)(H,34,35)/t26-,27?/m0/s1
InChIKeyPNWNVISGMUONQD-QBHOUYDASA-N
MW519.69 g/mol
LogP5.33
Rot. Bonds15

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

propyl (2S)-2-[[3-[(4-cyanobenzoyl)amino]-2,2-dimethylnonanoyl]amino]-3-phenylpropanoate (PubChem CID 10529952) has the molecular formula C31H41N3O4 and a molecular weight of 519.69 g/mol. Its IUPAC name is propyl (2S)-2-[[3-[(4-cyanobenzoyl)amino]-2,2-dimethylnonanoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namepropyl (2S)-2-[[3-[(4-cyanobenzoyl)amino]-2,2-dimethylnonanoyl]amino]-3-phenylpropanoate
PubChem CID10529952
Molecular FormulaC31H41N3O4
Molecular Weight519.69 g/mol
Exact Mass519.31
IUPAC Namepropyl (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)OCCC
InChIInChI=1S/C31H41N3O4/c1-5-7-8-12-15-27(34-28(35)25-18-16-24(22-32)17-19-25)31(3,4)30(37)33-26(29(36)38-20-6-2)21-23-13-10-9-11-14-23/h9-11,13-14,16-19,26-27H,5-8,12,15,20-21H2,1-4H3,(H,33,37)(H,34,35)/t26-,27?/m0/s1
InChIKeyPNWNVISGMUONQD-QBHOUYDASA-N
XLogP5.33
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.69
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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
(S)-2-[3-(4-Cyano-benzoylamino)-2,2-dimethyl-nonanoylamino]-3-phenyl-propionic acid ethyl ester
CID 10391460
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
L-Phenylalanine, N-benzoyl-, methyl ester
CID 684239
2-(4-methylphenyl)-2-oxoethyl N-(4-methylbenzoyl)glycylglycinate
CID 1613147

Frequently Asked Questions

What is the IUPAC name of propyl (2S)-2-[[3-[(4-cyanobenzoyl)amino]-2,2-dimethylnonanoyl]amino]-3-phenylpropanoate?
The IUPAC name of propyl (2S)-2-[[3-[(4-cyanobenzoyl)amino]-2,2-dimethylnonanoyl]amino]-3-phenylpropanoate (CID 10529952) is propyl (2S)-2-[[3-[(4-cyanobenzoyl)amino]-2,2-dimethylnonanoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for propyl (2S)-2-[[3-[(4-cyanobenzoyl)amino]-2,2-dimethylnonanoyl]amino]-3-phenylpropanoate?
The canonical SMILES for propyl (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)OCCC.
What is the InChIKey of propyl (2S)-2-[[3-[(4-cyanobenzoyl)amino]-2,2-dimethylnonanoyl]amino]-3-phenylpropanoate?
The InChIKey is PNWNVISGMUONQD-QBHOUYDASA-N. The full InChI is InChI=1S/C31H41N3O4/c1-5-7-8-12-15-27(34-28(35)25-18-16-24(22-32)17-19-25)31(3,4)30(37)33-26(29(36)38-20-6-2)21-23-13-10-9-11-14-23/h9-11,13-14,16-19,26-27H,5-8,12,15,20-21H2,1-4H3,(H,33,37)(H,34,35)/t26-,27?/m0/s1.
What are the key properties of propyl (2S)-2-[[3-[(4-cyanobenzoyl)amino]-2,2-dimethylnonanoyl]amino]-3-phenylpropanoate?
propyl (2S)-2-[[3-[(4-cyanobenzoyl)amino]-2,2-dimethylnonanoyl]amino]-3-phenylpropanoate has a molecular weight of 519.69 g/mol, XLogP of 5.33, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (2S)-2-[[3-[(4-cyanobenzoyl)amino]-2,2-dimethylnonanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 10529952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).