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

C30H32N2O5 — CID 24901431

IUPAC3-[[(2S)-2-[(2,2-diphenylacetyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoic acid
SMILESCC(C)C[C@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)O
InChIInChI=1S/C30H32N2O5/c1-20(2)18-25(28(34)31-24(27(33)30(36)37)19-21-12-6-3-7-13-21)32-29(35)26(22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-17,20,24-26H,18-19H2,1-2H3,(H,31,34)(H,32,35)(H,36,37)/t24?,25-/m0/s1
InChIKeyVOYLVYZXDUOZSD-BBMPLOMVSA-N
MW500.60 g/mol
LogP3.73
Rot. Bonds12

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

3-[[(2S)-2-[(2,2-diphenylacetyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoic acid (PubChem CID 24901431) has the molecular formula C30H32N2O5 and a molecular weight of 500.60 g/mol. Its IUPAC name is 3-[[(2S)-2-[(2,2-diphenylacetyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoic acid.

Molecular Properties

Compound Name3-[[(2S)-2-[(2,2-diphenylacetyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoic acid
PubChem CID24901431
Molecular FormulaC30H32N2O5
Molecular Weight500.60 g/mol
Exact Mass500.23
IUPAC Name3-[[(2S)-2-[(2,2-diphenylacetyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoic acid
SMILESCC(C)C[C@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)O
InChIInChI=1S/C30H32N2O5/c1-20(2)18-25(28(34)31-24(27(33)30(36)37)19-21-12-6-3-7-13-21)32-29(35)26(22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-17,20,24-26H,18-19H2,1-2H3,(H,31,34)(H,32,35)(H,36,37)/t24?,25-/m0/s1
InChIKeyVOYLVYZXDUOZSD-BBMPLOMVSA-N
XLogP3.73
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.60
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

Sch 32615
CID 5486715
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
(S)-(2-{3-[((3S,6S)-6-Cyclohexyl-5,8-dioxo-4,7-diaza-bicyclo[14.3.1]icosa-1(19),16(20),17-triene-3-carbonyl)-amino]-2-oxo-hexanoylamino}-acetylamino)-phenyl-acetic acid
CID 6482240
Phebestin
CID 3075601
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
3-[(2S)-2-(3,3-diphenylpropanamido)-4-methylpentanamido]-2-oxo-4-phenylbutanoic acid
CID 24901433
Peptidyl alpha-Ketoacid, 2e
CID 24901435

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-[(2,2-diphenylacetyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoic acid?
The IUPAC name of 3-[[(2S)-2-[(2,2-diphenylacetyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoic acid (CID 24901431) is 3-[[(2S)-2-[(2,2-diphenylacetyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoic acid.
What is the SMILES notation for 3-[[(2S)-2-[(2,2-diphenylacetyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoic acid?
The canonical SMILES for 3-[[(2S)-2-[(2,2-diphenylacetyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoic acid is CC(C)C[C@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)O.
What is the InChIKey of 3-[[(2S)-2-[(2,2-diphenylacetyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoic acid?
The InChIKey is VOYLVYZXDUOZSD-BBMPLOMVSA-N. The full InChI is InChI=1S/C30H32N2O5/c1-20(2)18-25(28(34)31-24(27(33)30(36)37)19-21-12-6-3-7-13-21)32-29(35)26(22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-17,20,24-26H,18-19H2,1-2H3,(H,31,34)(H,32,35)(H,36,37)/t24?,25-/m0/s1.
What are the key properties of 3-[[(2S)-2-[(2,2-diphenylacetyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoic acid?
3-[[(2S)-2-[(2,2-diphenylacetyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoic acid has a molecular weight of 500.60 g/mol, XLogP of 3.73, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-[(2,2-diphenylacetyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoic acid is sourced from PubChem (CID 24901431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).