methyl 2-[[(3S)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-4-(2-phenylphenyl)butanoyl]amino]benzoate

C32H23NO7 — CID 98131438

IUPACmethyl 2-[[(3S)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-4-(2-phenylphenyl)butanoyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C(=O)[C@H](C(=O)c1ccccc1-c1ccccc1)[C@H]1OC(=O)c2ccccc21
InChIInChI=1S/C32H23NO7/c1-39-31(37)24-17-9-10-18-25(24)33-30(36)28(35)26(29-22-15-7-8-16-23(22)32(38)40-29)27(34)21-14-6-5-13-20(21)19-11-3-2-4-12-19/h2-18,26,29H,1H3,(H,33,36)/t26-,29-/m0/s1
InChIKeyIODKUZOLUHJWTB-WNJJXGMVSA-N
MW533.54 g/mol
LogP5.06
Rot. Bonds8

About methyl 2-[[(3S)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-4-(2-phenylphenyl)butanoyl]amino]benzoate

methyl 2-[[(3S)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-4-(2-phenylphenyl)butanoyl]amino]benzoate (PubChem CID 98131438) has the molecular formula C32H23NO7 and a molecular weight of 533.54 g/mol. Its IUPAC name is methyl 2-[[(3S)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-4-(2-phenylphenyl)butanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(3S)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-4-(2-phenylphenyl)butanoyl]amino]benzoate
PubChem CID98131438
Molecular FormulaC32H23NO7
Molecular Weight533.54 g/mol
Exact Mass533.15
IUPAC Namemethyl 2-[[(3S)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-4-(2-phenylphenyl)butanoyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C(=O)[C@H](C(=O)c1ccccc1-c1ccccc1)[C@H]1OC(=O)c2ccccc21
InChIInChI=1S/C32H23NO7/c1-39-31(37)24-17-9-10-18-25(24)33-30(36)28(35)26(29-22-15-7-8-16-23(22)32(38)40-29)27(34)21-14-6-5-13-20(21)19-11-3-2-4-12-19/h2-18,26,29H,1H3,(H,33,36)/t26-,29-/m0/s1
InChIKeyIODKUZOLUHJWTB-WNJJXGMVSA-N
XLogP5.06
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.54
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze methyl 2-[[(3S)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-4-(2-phenylphenyl)butanoyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-N-(2-acetylphenyl)-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]-4-(2-phenylphenyl)butanamide
CID 98388755
(3R)-N-(4-chlorophenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-4-(2-phenylphenyl)butanamide
CID 98388363
(3R)-4-(2-fluorophenyl)-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]-N-phenylbutanamide
CID 98394680
(3S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-4-(2-phenylphenyl)butanamide
CID 98134106
(3S)-N-(2,3-dimethylphenyl)-4-naphthalen-2-yl-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]butanamide
CID 98131445
2-(3-oxo-1H-2-benzofuran-1-yl)-1-phenylbutane-1,3-dione
CID 10756184
methyl 2-amino-3-[(2-phenylbenzoyl)amino]benzoate
CID 141290737
methyl 2-(2-oxopropanoylamino)benzoate
CID 82127719
(3R)-N-(4-acetylphenyl)-4-(3,4-dichlorophenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]butanamide
CID 98390390
(3S)-N-(2,4-dimethylphenyl)-4-(3-nitrophenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]butanamide
CID 124632095
(3S)-N-(2,4-dimethylphenyl)-4-(3-nitrophenyl)-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]butanamide
CID 124632097
(3S)-N-(4-bromo-2,6-dimethylphenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-4-pyridin-4-ylbutanamide
CID 98394137

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(3S)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-4-(2-phenylphenyl)butanoyl]amino]benzoate?
The IUPAC name of methyl 2-[[(3S)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-4-(2-phenylphenyl)butanoyl]amino]benzoate (CID 98131438) is methyl 2-[[(3S)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-4-(2-phenylphenyl)butanoyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[(3S)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-4-(2-phenylphenyl)butanoyl]amino]benzoate?
The canonical SMILES for methyl 2-[[(3S)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-4-(2-phenylphenyl)butanoyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)C(=O)[C@H](C(=O)c1ccccc1-c1ccccc1)[C@H]1OC(=O)c2ccccc21.
What is the InChIKey of methyl 2-[[(3S)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-4-(2-phenylphenyl)butanoyl]amino]benzoate?
The InChIKey is IODKUZOLUHJWTB-WNJJXGMVSA-N. The full InChI is InChI=1S/C32H23NO7/c1-39-31(37)24-17-9-10-18-25(24)33-30(36)28(35)26(29-22-15-7-8-16-23(22)32(38)40-29)27(34)21-14-6-5-13-20(21)19-11-3-2-4-12-19/h2-18,26,29H,1H3,(H,33,36)/t26-,29-/m0/s1.
What are the key properties of methyl 2-[[(3S)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-4-(2-phenylphenyl)butanoyl]amino]benzoate?
methyl 2-[[(3S)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-4-(2-phenylphenyl)butanoyl]amino]benzoate has a molecular weight of 533.54 g/mol, XLogP of 5.06, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(3S)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-4-(2-phenylphenyl)butanoyl]amino]benzoate is sourced from PubChem (CID 98131438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).