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

C31H41N3O4 — CID 10625780

IUPACpropan-2-yl (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)OC(C)C
InChIInChI=1S/C31H41N3O4/c1-6-7-8-12-15-27(34-28(35)25-18-16-24(21-32)17-19-25)31(4,5)30(37)33-26(29(36)38-22(2)3)20-23-13-10-9-11-14-23/h9-11,13-14,16-19,22,26-27H,6-8,12,15,20H2,1-5H3,(H,33,37)(H,34,35)/t26-,27?/m0/s1
InChIKeyYELJXTHRNWGABT-QBHOUYDASA-N
MW519.69 g/mol
LogP5.33
Rot. Bonds14

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

propan-2-yl (2S)-2-[[3-[(4-cyanobenzoyl)amino]-2,2-dimethylnonanoyl]amino]-3-phenylpropanoate (PubChem CID 10625780) has the molecular formula C31H41N3O4 and a molecular weight of 519.69 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[3-[(4-cyanobenzoyl)amino]-2,2-dimethylnonanoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[[3-[(4-cyanobenzoyl)amino]-2,2-dimethylnonanoyl]amino]-3-phenylpropanoate
PubChem CID10625780
Molecular FormulaC31H41N3O4
Molecular Weight519.69 g/mol
Exact Mass519.31
IUPAC Namepropan-2-yl (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)OC(C)C
InChIInChI=1S/C31H41N3O4/c1-6-7-8-12-15-27(34-28(35)25-18-16-24(21-32)17-19-25)31(4,5)30(37)33-26(29(36)38-22(2)3)20-23-13-10-9-11-14-23/h9-11,13-14,16-19,22,26-27H,6-8,12,15,20H2,1-5H3,(H,33,37)(H,34,35)/t26-,27?/m0/s1
InChIKeyYELJXTHRNWGABT-QBHOUYDASA-N
XLogP5.33
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
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'}

Analyze propan-2-yl (2S)-2-[[3-[(4-cyanobenzoyl)amino]-2,2-dimethylnonanoyl]amino]-3-phenylpropanoate with MolForge

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Related Compounds

ethyl (2S)-2-[[3-[(4-cyanobenzoyl)amino]-2,2-dimethylpentadecanoyl]amino]-3-phenylpropanoate
CID 10817205
(3S)-3-[(4-cyanobenzoyl)amino]-2,2-dimethylheptanoic acid
CID 129385584
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
methyl (2S)-2-[[2-[(4-cyanobenzoyl)-methylamino]-2-methylpropanoyl]amino]-3-phenylpropanoate
CID 101039218
hexyl 2-benzamido-3-phenylpropanoate
CID 569464
decyl (2S)-2-[(4-cyanobenzoyl)amino]propanoate
CID 102421811
octan-2-yl 4-cyanobenzoate
CID 582576
octyl 2-(2,2,3,3,3-pentafluoropropanoylamino)-3-phenylpropanoate
CID 91719484
N-[1-(4-cyanophenyl)-2-phenylethyl]benzamide
CID 164679164
tetradecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-phenylpropanoate
CID 91719469
heptadecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-phenylpropanoate
CID 91719472

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[3-[(4-cyanobenzoyl)amino]-2,2-dimethylnonanoyl]amino]-3-phenylpropanoate?
The IUPAC name of propan-2-yl (2S)-2-[[3-[(4-cyanobenzoyl)amino]-2,2-dimethylnonanoyl]amino]-3-phenylpropanoate (CID 10625780) is propan-2-yl (2S)-2-[[3-[(4-cyanobenzoyl)amino]-2,2-dimethylnonanoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for propan-2-yl (2S)-2-[[3-[(4-cyanobenzoyl)amino]-2,2-dimethylnonanoyl]amino]-3-phenylpropanoate?
The canonical SMILES for propan-2-yl (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)OC(C)C.
What is the InChIKey of propan-2-yl (2S)-2-[[3-[(4-cyanobenzoyl)amino]-2,2-dimethylnonanoyl]amino]-3-phenylpropanoate?
The InChIKey is YELJXTHRNWGABT-QBHOUYDASA-N. The full InChI is InChI=1S/C31H41N3O4/c1-6-7-8-12-15-27(34-28(35)25-18-16-24(21-32)17-19-25)31(4,5)30(37)33-26(29(36)38-22(2)3)20-23-13-10-9-11-14-23/h9-11,13-14,16-19,22,26-27H,6-8,12,15,20H2,1-5H3,(H,33,37)(H,34,35)/t26-,27?/m0/s1.
What are the key properties of propan-2-yl (2S)-2-[[3-[(4-cyanobenzoyl)amino]-2,2-dimethylnonanoyl]amino]-3-phenylpropanoate?
propan-2-yl (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, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[[3-[(4-cyanobenzoyl)amino]-2,2-dimethylnonanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 10625780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).