3-[[(2S)-2-(3,3-diphenylpropanoylamino)-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoic acid

C31H34N2O5 — CID 24901433

IUPAC3-[[(2S)-2-(3,3-diphenylpropanoylamino)-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoic acid
SMILESCC(C)C[C@H](NC(=O)CC(c1ccccc1)c1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)O
InChIInChI=1S/C31H34N2O5/c1-21(2)18-27(30(36)33-26(29(35)31(37)38)19-22-12-6-3-7-13-22)32-28(34)20-25(23-14-8-4-9-15-23)24-16-10-5-11-17-24/h3-17,21,25-27H,18-20H2,1-2H3,(H,32,34)(H,33,36)(H,37,38)/t26?,27-/m0/s1
InChIKeyRBXJYCNCFOQUKN-GEVKEYJPSA-N
MW514.62 g/mol
LogP4.12
Rot. Bonds13

About 3-[[(2S)-2-(3,3-diphenylpropanoylamino)-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoic acid

3-[[(2S)-2-(3,3-diphenylpropanoylamino)-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoic acid (PubChem CID 24901433) has the molecular formula C31H34N2O5 and a molecular weight of 514.62 g/mol. Its IUPAC name is 3-[[(2S)-2-(3,3-diphenylpropanoylamino)-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoic acid.

Molecular Properties

Compound Name3-[[(2S)-2-(3,3-diphenylpropanoylamino)-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoic acid
PubChem CID24901433
Molecular FormulaC31H34N2O5
Molecular Weight514.62 g/mol
Exact Mass514.25
IUPAC Name3-[[(2S)-2-(3,3-diphenylpropanoylamino)-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoic acid
SMILESCC(C)C[C@H](NC(=O)CC(c1ccccc1)c1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)O
InChIInChI=1S/C31H34N2O5/c1-21(2)18-27(30(36)33-26(29(35)31(37)38)19-22-12-6-3-7-13-22)32-28(34)20-25(23-14-8-4-9-15-23)24-16-10-5-11-17-24/h3-17,21,25-27H,18-20H2,1-2H3,(H,32,34)(H,33,36)(H,37,38)/t26?,27-/m0/s1
InChIKeyRBXJYCNCFOQUKN-GEVKEYJPSA-N
XLogP4.12
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.62
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[[(2S)-2-(3,3-diphenylpropanoylamino)-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

L-Phenylalanyl-L-phenylalanine
CID 6993090
Sch 32615
CID 5486715
(2s)-3-[(R)-{(1r)-1-[(N-Acetyl-L-Leucyl)amino]-2-Phenylethyl}(Hydroxy)phosphoryl]-2-Benzylpropanoic Acid
CID 112499887
Butyloxycarbonyl-phenylalanyl-leucyl-phenylalanyl-leucyl-phenylalanine
CID 125628
AcAsp-Glu-Dif-Glu-Cha-Fab
CID 457393
N-(N-Acetyl-3-phenyl-L-alanyl)-3-phenyl-L-alanine
CID 100135
Phebestin
CID 3075601
Phenylalanylphenylalanine
CID 65104
3-[(2S)-2-(3-cyclohexylpropanamido)-4-methylpentanamido]-2-oxo-4-phenylbutanoic acid
CID 24901427
Peptidyl alpha-Ketoester, 1b
CID 24901428
Peptidyl alpha-Ketoacid, 2b
CID 24901429
Peptidyl alpha-Ketoester, 1c
CID 24901430

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-(3,3-diphenylpropanoylamino)-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoic acid?
The IUPAC name of 3-[[(2S)-2-(3,3-diphenylpropanoylamino)-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoic acid (CID 24901433) is 3-[[(2S)-2-(3,3-diphenylpropanoylamino)-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoic acid.
What is the SMILES notation for 3-[[(2S)-2-(3,3-diphenylpropanoylamino)-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoic acid?
The canonical SMILES for 3-[[(2S)-2-(3,3-diphenylpropanoylamino)-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoic acid is CC(C)C[C@H](NC(=O)CC(c1ccccc1)c1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)O.
What is the InChIKey of 3-[[(2S)-2-(3,3-diphenylpropanoylamino)-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoic acid?
The InChIKey is RBXJYCNCFOQUKN-GEVKEYJPSA-N. The full InChI is InChI=1S/C31H34N2O5/c1-21(2)18-27(30(36)33-26(29(35)31(37)38)19-22-12-6-3-7-13-22)32-28(34)20-25(23-14-8-4-9-15-23)24-16-10-5-11-17-24/h3-17,21,25-27H,18-20H2,1-2H3,(H,32,34)(H,33,36)(H,37,38)/t26?,27-/m0/s1.
What are the key properties of 3-[[(2S)-2-(3,3-diphenylpropanoylamino)-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoic acid?
3-[[(2S)-2-(3,3-diphenylpropanoylamino)-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoic acid has a molecular weight of 514.62 g/mol, XLogP of 4.12, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-(3,3-diphenylpropanoylamino)-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoic acid is sourced from PubChem (CID 24901433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).