2-[1-[4-[[2-(2,4-dimethylphenyl)benzoyl]amino]-2-nitrobenzoyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetic acid

C33H28N4O7 — CID 22405292

IUPAC2-[1-[4-[[2-(2,4-dimethylphenyl)benzoyl]amino]-2-nitrobenzoyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetic acid
SMILESCc1ccc(-c2ccccc2C(=O)Nc2ccc(C(=O)N3CCC(=O)N(CC(=O)O)c4ccccc43)c([N+](=O)[O-])c2)c(C)c1
InChIInChI=1S/C33H28N4O7/c1-20-11-13-23(21(2)17-20)24-7-3-4-8-25(24)32(41)34-22-12-14-26(29(18-22)37(43)44)33(42)35-16-15-30(38)36(19-31(39)40)28-10-6-5-9-27(28)35/h3-14,17-18H,15-16,19H2,1-2H3,(H,34,41)(H,39,40)
InChIKeyATAPYWMCGONZLM-UHFFFAOYSA-N
MW592.61 g/mol
LogP5.60
Rot. Bonds7

About 2-[1-[4-[[2-(2,4-dimethylphenyl)benzoyl]amino]-2-nitrobenzoyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetic acid

2-[1-[4-[[2-(2,4-dimethylphenyl)benzoyl]amino]-2-nitrobenzoyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetic acid (PubChem CID 22405292) has the molecular formula C33H28N4O7 and a molecular weight of 592.61 g/mol. Its IUPAC name is 2-[1-[4-[[2-(2,4-dimethylphenyl)benzoyl]amino]-2-nitrobenzoyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[4-[[2-(2,4-dimethylphenyl)benzoyl]amino]-2-nitrobenzoyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetic acid
PubChem CID22405292
Molecular FormulaC33H28N4O7
Molecular Weight592.61 g/mol
Exact Mass592.20
IUPAC Name2-[1-[4-[[2-(2,4-dimethylphenyl)benzoyl]amino]-2-nitrobenzoyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetic acid
SMILESCc1ccc(-c2ccccc2C(=O)Nc2ccc(C(=O)N3CCC(=O)N(CC(=O)O)c4ccccc43)c([N+](=O)[O-])c2)c(C)c1
InChIInChI=1S/C33H28N4O7/c1-20-11-13-23(21(2)17-20)24-7-3-4-8-25(24)32(41)34-22-12-14-26(29(18-22)37(43)44)33(42)35-16-15-30(38)36(19-31(39)40)28-10-6-5-9-27(28)35/h3-14,17-18H,15-16,19H2,1-2H3,(H,34,41)(H,39,40)
InChIKeyATAPYWMCGONZLM-UHFFFAOYSA-N
XLogP5.60
TPSA150.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.61
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[[2-(2,4-dimethylphenyl)benzoyl]amino]-2-nitrobenzoyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetic acid?
The IUPAC name of 2-[1-[4-[[2-(2,4-dimethylphenyl)benzoyl]amino]-2-nitrobenzoyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetic acid (CID 22405292) is 2-[1-[4-[[2-(2,4-dimethylphenyl)benzoyl]amino]-2-nitrobenzoyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetic acid.
What is the SMILES notation for 2-[1-[4-[[2-(2,4-dimethylphenyl)benzoyl]amino]-2-nitrobenzoyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetic acid?
The canonical SMILES for 2-[1-[4-[[2-(2,4-dimethylphenyl)benzoyl]amino]-2-nitrobenzoyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetic acid is Cc1ccc(-c2ccccc2C(=O)Nc2ccc(C(=O)N3CCC(=O)N(CC(=O)O)c4ccccc43)c([N+](=O)[O-])c2)c(C)c1.
What is the InChIKey of 2-[1-[4-[[2-(2,4-dimethylphenyl)benzoyl]amino]-2-nitrobenzoyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetic acid?
The InChIKey is ATAPYWMCGONZLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N4O7/c1-20-11-13-23(21(2)17-20)24-7-3-4-8-25(24)32(41)34-22-12-14-26(29(18-22)37(43)44)33(42)35-16-15-30(38)36(19-31(39)40)28-10-6-5-9-27(28)35/h3-14,17-18H,15-16,19H2,1-2H3,(H,34,41)(H,39,40).
What are the key properties of 2-[1-[4-[[2-(2,4-dimethylphenyl)benzoyl]amino]-2-nitrobenzoyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetic acid?
2-[1-[4-[[2-(2,4-dimethylphenyl)benzoyl]amino]-2-nitrobenzoyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetic acid has a molecular weight of 592.61 g/mol, XLogP of 5.60, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[[2-(2,4-dimethylphenyl)benzoyl]amino]-2-nitrobenzoyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetic acid is sourced from PubChem (CID 22405292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).