5-[[3-[[2-benzyl-4-(3-fluorophenyl)-4-oxobutanoyl]amino]-2-oxobutanoyl]amino]-2,2-dimethyl-4-oxo-6-phenylhexanamide

C35H38FN3O6 — CID 157426059

IUPAC5-[[3-[[2-benzyl-4-(3-fluorophenyl)-4-oxobutanoyl]amino]-2-oxobutanoyl]amino]-2,2-dimethyl-4-oxo-6-phenylhexanamide
SMILESCC(NC(=O)C(CC(=O)c1cccc(F)c1)Cc1ccccc1)C(=O)C(=O)NC(Cc1ccccc1)C(=O)CC(C)(C)C(N)=O
InChIInChI=1S/C35H38FN3O6/c1-22(31(42)33(44)39-28(18-24-13-8-5-9-14-24)30(41)21-35(2,3)34(37)45)38-32(43)26(17-23-11-6-4-7-12-23)20-29(40)25-15-10-16-27(36)19-25/h4-16,19,22,26,28H,17-18,20-21H2,1-3H3,(H2,37,45)(H,38,43)(H,39,44)
InChIKeyBPYXJDWGEMOGME-UHFFFAOYSA-N
MW615.70 g/mol
LogP3.53
Rot. Bonds16

About 5-[[3-[[2-benzyl-4-(3-fluorophenyl)-4-oxobutanoyl]amino]-2-oxobutanoyl]amino]-2,2-dimethyl-4-oxo-6-phenylhexanamide

5-[[3-[[2-benzyl-4-(3-fluorophenyl)-4-oxobutanoyl]amino]-2-oxobutanoyl]amino]-2,2-dimethyl-4-oxo-6-phenylhexanamide (PubChem CID 157426059) has the molecular formula C35H38FN3O6 and a molecular weight of 615.70 g/mol. Its IUPAC name is 5-[[3-[[2-benzyl-4-(3-fluorophenyl)-4-oxobutanoyl]amino]-2-oxobutanoyl]amino]-2,2-dimethyl-4-oxo-6-phenylhexanamide.

Molecular Properties

Compound Name5-[[3-[[2-benzyl-4-(3-fluorophenyl)-4-oxobutanoyl]amino]-2-oxobutanoyl]amino]-2,2-dimethyl-4-oxo-6-phenylhexanamide
PubChem CID157426059
Molecular FormulaC35H38FN3O6
Molecular Weight615.70 g/mol
Exact Mass615.27
IUPAC Name5-[[3-[[2-benzyl-4-(3-fluorophenyl)-4-oxobutanoyl]amino]-2-oxobutanoyl]amino]-2,2-dimethyl-4-oxo-6-phenylhexanamide
SMILESCC(NC(=O)C(CC(=O)c1cccc(F)c1)Cc1ccccc1)C(=O)C(=O)NC(Cc1ccccc1)C(=O)CC(C)(C)C(N)=O
InChIInChI=1S/C35H38FN3O6/c1-22(31(42)33(44)39-28(18-24-13-8-5-9-14-24)30(41)21-35(2,3)34(37)45)38-32(43)26(17-23-11-6-4-7-12-23)20-29(40)25-15-10-16-27(36)19-25/h4-16,19,22,26,28H,17-18,20-21H2,1-3H3,(H2,37,45)(H,38,43)(H,39,44)
InChIKeyBPYXJDWGEMOGME-UHFFFAOYSA-N
XLogP3.53
TPSA152.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.70
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]-3-[[3-(3-fluorophenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-2-oxobutanamide
CID 138470460
5-[[3-[(2-benzyl-4-oxo-5-phenylpentanoyl)amino]-2-oxobutanoyl]amino]-6-(2-fluorophenyl)-4-oxo-2-[(4-phenylphenyl)methyl]hexanamide
CID 157409566
methyl (2S)-2-[[(2S)-2-benzyl-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoyl]amino]-4-methylpentanoate
CID 22856704
(2R,5S)-5-amino-N-[(2S)-1-amino-1-oxopropan-2-yl]-2-benzyl-6-hydroxy-4-oxoheptanamide
CID 159532743
N-[1-[[1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-2-oxo-3-[[3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]amino]butanamide
CID 138470603
3-[[(2S)-3-(3-fluorophenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-2-oxo-N-[(2S)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 138480958
(2S)-N-(1-amino-2-methyl-1-oxopropan-2-yl)-4-methyl-2-[[2-oxo-3-[[(2S)-3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]amino]butanoyl]amino]pentanamide
CID 138470712
N-[(2S)-1-[[(2S)-1-amino-3-(4-tert-butylphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-oxo-3-[[(2S)-3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]amino]butanamide
CID 138470673
(2S)-2-[[(2R)-4-(2-acetamido-4-pyridinyl)-2-benzyl-4-oxobutanoyl]amino]propanoic acid
CID 148717218
methyl 2-[(3-fluorobenzoyl)amino]-3-phenylpropanoate
CID 531470
(2S)-N-(1-amino-2-methyl-1-oxopropan-2-yl)-2-[[2-oxo-3-[[3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]amino]butanoyl]amino]pentanamide
CID 138470691
(2R)-2-[[(2R)-3-(3-fluorophenyl)-2-methylpropanoyl]amino]propanoic acid
CID 124887788

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[[2-benzyl-4-(3-fluorophenyl)-4-oxobutanoyl]amino]-2-oxobutanoyl]amino]-2,2-dimethyl-4-oxo-6-phenylhexanamide?
The IUPAC name of 5-[[3-[[2-benzyl-4-(3-fluorophenyl)-4-oxobutanoyl]amino]-2-oxobutanoyl]amino]-2,2-dimethyl-4-oxo-6-phenylhexanamide (CID 157426059) is 5-[[3-[[2-benzyl-4-(3-fluorophenyl)-4-oxobutanoyl]amino]-2-oxobutanoyl]amino]-2,2-dimethyl-4-oxo-6-phenylhexanamide.
What is the SMILES notation for 5-[[3-[[2-benzyl-4-(3-fluorophenyl)-4-oxobutanoyl]amino]-2-oxobutanoyl]amino]-2,2-dimethyl-4-oxo-6-phenylhexanamide?
The canonical SMILES for 5-[[3-[[2-benzyl-4-(3-fluorophenyl)-4-oxobutanoyl]amino]-2-oxobutanoyl]amino]-2,2-dimethyl-4-oxo-6-phenylhexanamide is CC(NC(=O)C(CC(=O)c1cccc(F)c1)Cc1ccccc1)C(=O)C(=O)NC(Cc1ccccc1)C(=O)CC(C)(C)C(N)=O.
What is the InChIKey of 5-[[3-[[2-benzyl-4-(3-fluorophenyl)-4-oxobutanoyl]amino]-2-oxobutanoyl]amino]-2,2-dimethyl-4-oxo-6-phenylhexanamide?
The InChIKey is BPYXJDWGEMOGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38FN3O6/c1-22(31(42)33(44)39-28(18-24-13-8-5-9-14-24)30(41)21-35(2,3)34(37)45)38-32(43)26(17-23-11-6-4-7-12-23)20-29(40)25-15-10-16-27(36)19-25/h4-16,19,22,26,28H,17-18,20-21H2,1-3H3,(H2,37,45)(H,38,43)(H,39,44).
What are the key properties of 5-[[3-[[2-benzyl-4-(3-fluorophenyl)-4-oxobutanoyl]amino]-2-oxobutanoyl]amino]-2,2-dimethyl-4-oxo-6-phenylhexanamide?
5-[[3-[[2-benzyl-4-(3-fluorophenyl)-4-oxobutanoyl]amino]-2-oxobutanoyl]amino]-2,2-dimethyl-4-oxo-6-phenylhexanamide has a molecular weight of 615.70 g/mol, XLogP of 3.53, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[[2-benzyl-4-(3-fluorophenyl)-4-oxobutanoyl]amino]-2-oxobutanoyl]amino]-2,2-dimethyl-4-oxo-6-phenylhexanamide is sourced from PubChem (CID 157426059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).