(3S)-3-[acetyl-[2-oxo-6-(2-phenylethyl)-3-(3-phenylpropanoylamino)-1-pyridinyl]amino]-4-oxobutanoic acid

C28H29N3O6 — CID 91425526

IUPAC(3S)-3-[acetyl-[2-oxo-6-(2-phenylethyl)-3-(3-phenylpropanoylamino)-1-pyridinyl]amino]-4-oxobutanoic acid
SMILESCC(=O)N([C@H](C=O)CC(=O)O)n1c(CCc2ccccc2)ccc(NC(=O)CCc2ccccc2)c1=O
InChIInChI=1S/C28H29N3O6/c1-20(33)30(24(19-32)18-27(35)36)31-23(14-12-21-8-4-2-5-9-21)15-16-25(28(31)37)29-26(34)17-13-22-10-6-3-7-11-22/h2-11,15-16,19,24H,12-14,17-18H2,1H3,(H,29,34)(H,35,36)/t24-/m0/s1
InChIKeyAQIZANXYGKMALW-DEOSSOPVSA-N
MW503.56 g/mol
LogP2.73
Rot. Bonds12

About (3S)-3-[acetyl-[2-oxo-6-(2-phenylethyl)-3-(3-phenylpropanoylamino)-1-pyridinyl]amino]-4-oxobutanoic acid

(3S)-3-[acetyl-[2-oxo-6-(2-phenylethyl)-3-(3-phenylpropanoylamino)-1-pyridinyl]amino]-4-oxobutanoic acid (PubChem CID 91425526) has the molecular formula C28H29N3O6 and a molecular weight of 503.56 g/mol. Its IUPAC name is (3S)-3-[acetyl-[2-oxo-6-(2-phenylethyl)-3-(3-phenylpropanoylamino)-1-pyridinyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[acetyl-[2-oxo-6-(2-phenylethyl)-3-(3-phenylpropanoylamino)-1-pyridinyl]amino]-4-oxobutanoic acid
PubChem CID91425526
Molecular FormulaC28H29N3O6
Molecular Weight503.56 g/mol
Exact Mass503.21
IUPAC Name(3S)-3-[acetyl-[2-oxo-6-(2-phenylethyl)-3-(3-phenylpropanoylamino)-1-pyridinyl]amino]-4-oxobutanoic acid
SMILESCC(=O)N([C@H](C=O)CC(=O)O)n1c(CCc2ccccc2)ccc(NC(=O)CCc2ccccc2)c1=O
InChIInChI=1S/C28H29N3O6/c1-20(33)30(24(19-32)18-27(35)36)31-23(14-12-21-8-4-2-5-9-21)15-16-25(28(31)37)29-26(34)17-13-22-10-6-3-7-11-22/h2-11,15-16,19,24H,12-14,17-18H2,1H3,(H,29,34)(H,35,36)/t24-/m0/s1
InChIKeyAQIZANXYGKMALW-DEOSSOPVSA-N
XLogP2.73
TPSA125.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.56
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S)-3-[acetyl-[2-oxo-6-(2-phenylethyl)-3-(3-phenylpropanoylamino)-1-pyridinyl]amino]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

N-(6-benzyl-2-oxo-1-propan-2-yl-3-pyridinyl)-3-phenylpropanamide
CID 57296806
[6-benzyl-2-oxo-3-(4-phenylbutanoylamino)-1-pyridinyl] acetate
CID 18468976
2-[2-oxo-3-(3-phenylpropanoylamino)-1-pyridinyl]propanoic acid
CID 18469031
2-[2-oxo-6-phenyl-3-(3-phenylpropanoylamino)-1-pyridinyl]propanoic acid
CID 66853821
4-oxo-3-(3-phenylpropanoylamino)pentanoic acid
CID 22339955
(3S)-3-[acetyl-[(3S)-3-benzamido-1-methoxycarbonyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]amino]-4-oxobutanoic acid
CID 87136534
N-[2-methyl-3-(propanoylamino)phenyl]-3-phenylpropanamide
CID 38300101
3-phenyl-N-[5-(3-phenylpropanoylamino)naphthalen-1-yl]propanamide
CID 1010239
4-amino-N-[5-methyl-2-(3-phenylpropanoylamino)phenyl]butanamide
CID 39193717
3-[benzyl(ethyl)amino]-4-oxobutanoic acid
CID 142656024
3,4-bis(3-phenylpropanoylamino)benzoate
CID 6980736
(2R)-2-(3-phenylpropanoylamino)butanedioic acid
CID 59098389

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[acetyl-[2-oxo-6-(2-phenylethyl)-3-(3-phenylpropanoylamino)-1-pyridinyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[acetyl-[2-oxo-6-(2-phenylethyl)-3-(3-phenylpropanoylamino)-1-pyridinyl]amino]-4-oxobutanoic acid (CID 91425526) is (3S)-3-[acetyl-[2-oxo-6-(2-phenylethyl)-3-(3-phenylpropanoylamino)-1-pyridinyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[acetyl-[2-oxo-6-(2-phenylethyl)-3-(3-phenylpropanoylamino)-1-pyridinyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[acetyl-[2-oxo-6-(2-phenylethyl)-3-(3-phenylpropanoylamino)-1-pyridinyl]amino]-4-oxobutanoic acid is CC(=O)N([C@H](C=O)CC(=O)O)n1c(CCc2ccccc2)ccc(NC(=O)CCc2ccccc2)c1=O.
What is the InChIKey of (3S)-3-[acetyl-[2-oxo-6-(2-phenylethyl)-3-(3-phenylpropanoylamino)-1-pyridinyl]amino]-4-oxobutanoic acid?
The InChIKey is AQIZANXYGKMALW-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H29N3O6/c1-20(33)30(24(19-32)18-27(35)36)31-23(14-12-21-8-4-2-5-9-21)15-16-25(28(31)37)29-26(34)17-13-22-10-6-3-7-11-22/h2-11,15-16,19,24H,12-14,17-18H2,1H3,(H,29,34)(H,35,36)/t24-/m0/s1.
What are the key properties of (3S)-3-[acetyl-[2-oxo-6-(2-phenylethyl)-3-(3-phenylpropanoylamino)-1-pyridinyl]amino]-4-oxobutanoic acid?
(3S)-3-[acetyl-[2-oxo-6-(2-phenylethyl)-3-(3-phenylpropanoylamino)-1-pyridinyl]amino]-4-oxobutanoic acid has a molecular weight of 503.56 g/mol, XLogP of 2.73, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[acetyl-[2-oxo-6-(2-phenylethyl)-3-(3-phenylpropanoylamino)-1-pyridinyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 91425526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).