2-[1-[3-methoxy-4-[[2-(4-methylphenyl)benzoyl]amino]benzoyl]-7-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetic acid

C34H31N3O6 — CID 22071781

IUPAC2-[1-[3-methoxy-4-[[2-(4-methylphenyl)benzoyl]amino]benzoyl]-7-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetic acid
SMILESCOc1cc(C(=O)N2CCC(=O)N(CC(=O)O)c3cc(C)ccc32)ccc1NC(=O)c1ccccc1-c1ccc(C)cc1
InChIInChI=1S/C34H31N3O6/c1-21-8-11-23(12-9-21)25-6-4-5-7-26(25)33(41)35-27-14-13-24(19-30(27)43-3)34(42)36-17-16-31(38)37(20-32(39)40)29-18-22(2)10-15-28(29)36/h4-15,18-19H,16-17,20H2,1-3H3,(H,35,41)(H,39,40)
InChIKeyVPMZZDIPVLHHGP-UHFFFAOYSA-N
MW577.64 g/mol
LogP5.70
Rot. Bonds7

About 2-[1-[3-methoxy-4-[[2-(4-methylphenyl)benzoyl]amino]benzoyl]-7-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetic acid

2-[1-[3-methoxy-4-[[2-(4-methylphenyl)benzoyl]amino]benzoyl]-7-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetic acid (PubChem CID 22071781) has the molecular formula C34H31N3O6 and a molecular weight of 577.64 g/mol. Its IUPAC name is 2-[1-[3-methoxy-4-[[2-(4-methylphenyl)benzoyl]amino]benzoyl]-7-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[3-methoxy-4-[[2-(4-methylphenyl)benzoyl]amino]benzoyl]-7-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetic acid
PubChem CID22071781
Molecular FormulaC34H31N3O6
Molecular Weight577.64 g/mol
Exact Mass577.22
IUPAC Name2-[1-[3-methoxy-4-[[2-(4-methylphenyl)benzoyl]amino]benzoyl]-7-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetic acid
SMILESCOc1cc(C(=O)N2CCC(=O)N(CC(=O)O)c3cc(C)ccc32)ccc1NC(=O)c1ccccc1-c1ccc(C)cc1
InChIInChI=1S/C34H31N3O6/c1-21-8-11-23(12-9-21)25-6-4-5-7-26(25)33(41)35-27-14-13-24(19-30(27)43-3)34(42)36-17-16-31(38)37(20-32(39)40)29-18-22(2)10-15-28(29)36/h4-15,18-19H,16-17,20H2,1-3H3,(H,35,41)(H,39,40)
InChIKeyVPMZZDIPVLHHGP-UHFFFAOYSA-N
XLogP5.70
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.64
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[1-[3-methoxy-4-[[2-(4-methylphenyl)benzoyl]amino]benzoyl]-7-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetic acid 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

ethyl 2-[1-[4-[[2-(2,4-dimethylphenyl)benzoyl]amino]-3-methoxybenzoyl]-7-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetate
CID 67738119
2-[1-[2-methoxy-4-[[2-(4-methylphenyl)benzoyl]amino]benzoyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetic acid
CID 22405190
N-[2-methoxy-4-(2-oxo-3,4-dihydro-1H-1,5-benzodiazepine-5-carbonyl)phenyl]-2-(4-methylphenyl)benzamide
CID 22405207
ethyl 2-[1-[3-hydroxy-4-[[2-(4-methylphenyl)benzoyl]amino]benzoyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetate
CID 70000262
2-[1-[4-[[2-(2,4-dimethylphenyl)benzoyl]amino]benzoyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetic acid
CID 10745188
4-[[2-(3-aminopropoxy)benzoyl]amino]-3-methoxy-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide;2-(4-methylphenyl)-N-[4-[5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]phenyl]benzamide
CID 159012596
2-(4-methylphenyl)-N-[4-[5-[2-(4-methylpiperazin-1-yl)ethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]phenyl]benzamide
CID 22405091
N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-2-methoxyphenyl]-2-phenylbenzamide
CID 18917518
N-[2-methoxy-4-[8-(2-pyrrolidin-1-ylethyl)-6,7-dihydro-5H-thieno[2,3-b][1,4]diazepine-4-carbonyl]phenyl]-2-phenylbenzamide
CID 139709991
N-[4-[5-(dimethylamino)-7-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-2-methoxyphenyl]-2-methylbenzamide
CID 70064171
N-(2-hydroxy-4-methylphenyl)-3-methoxy-N-methyl-4-[[2-(4-methylphenyl)benzoyl]amino]benzamide
CID 22011026
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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-methoxy-4-[[2-(4-methylphenyl)benzoyl]amino]benzoyl]-7-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetic acid?
The IUPAC name of 2-[1-[3-methoxy-4-[[2-(4-methylphenyl)benzoyl]amino]benzoyl]-7-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetic acid (CID 22071781) is 2-[1-[3-methoxy-4-[[2-(4-methylphenyl)benzoyl]amino]benzoyl]-7-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetic acid.
What is the SMILES notation for 2-[1-[3-methoxy-4-[[2-(4-methylphenyl)benzoyl]amino]benzoyl]-7-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetic acid?
The canonical SMILES for 2-[1-[3-methoxy-4-[[2-(4-methylphenyl)benzoyl]amino]benzoyl]-7-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetic acid is COc1cc(C(=O)N2CCC(=O)N(CC(=O)O)c3cc(C)ccc32)ccc1NC(=O)c1ccccc1-c1ccc(C)cc1.
What is the InChIKey of 2-[1-[3-methoxy-4-[[2-(4-methylphenyl)benzoyl]amino]benzoyl]-7-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetic acid?
The InChIKey is VPMZZDIPVLHHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N3O6/c1-21-8-11-23(12-9-21)25-6-4-5-7-26(25)33(41)35-27-14-13-24(19-30(27)43-3)34(42)36-17-16-31(38)37(20-32(39)40)29-18-22(2)10-15-28(29)36/h4-15,18-19H,16-17,20H2,1-3H3,(H,35,41)(H,39,40).
What are the key properties of 2-[1-[3-methoxy-4-[[2-(4-methylphenyl)benzoyl]amino]benzoyl]-7-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetic acid?
2-[1-[3-methoxy-4-[[2-(4-methylphenyl)benzoyl]amino]benzoyl]-7-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetic acid has a molecular weight of 577.64 g/mol, XLogP of 5.70, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-methoxy-4-[[2-(4-methylphenyl)benzoyl]amino]benzoyl]-7-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetic acid is sourced from PubChem (CID 22071781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).