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

C33H29N3O5 — CID 10745188

IUPAC2-[1-[4-[[2-(2,4-dimethylphenyl)benzoyl]amino]benzoyl]-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)cc2)c(C)c1
InChIInChI=1S/C33H29N3O5/c1-21-11-16-25(22(2)19-21)26-7-3-4-8-27(26)32(40)34-24-14-12-23(13-15-24)33(41)35-18-17-30(37)36(20-31(38)39)29-10-6-5-9-28(29)35/h3-16,19H,17-18,20H2,1-2H3,(H,34,40)(H,38,39)
InChIKeyNEUPSBPJHOMCOI-UHFFFAOYSA-N
MW547.61 g/mol
LogP5.69
Rot. Bonds6

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

2-[1-[4-[[2-(2,4-dimethylphenyl)benzoyl]amino]benzoyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetic acid (PubChem CID 10745188) has the molecular formula C33H29N3O5 and a molecular weight of 547.61 g/mol. Its IUPAC name is 2-[1-[4-[[2-(2,4-dimethylphenyl)benzoyl]amino]benzoyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[4-[[2-(2,4-dimethylphenyl)benzoyl]amino]benzoyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetic acid
PubChem CID10745188
Molecular FormulaC33H29N3O5
Molecular Weight547.61 g/mol
Exact Mass547.21
IUPAC Name2-[1-[4-[[2-(2,4-dimethylphenyl)benzoyl]amino]benzoyl]-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)cc2)c(C)c1
InChIInChI=1S/C33H29N3O5/c1-21-11-16-25(22(2)19-21)26-7-3-4-8-27(26)32(40)34-24-14-12-23(13-15-24)33(41)35-18-17-30(37)36(20-31(38)39)29-10-6-5-9-28(29)35/h3-16,19H,17-18,20H2,1-2H3,(H,34,40)(H,38,39)
InChIKeyNEUPSBPJHOMCOI-UHFFFAOYSA-N
XLogP5.69
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.61
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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
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
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
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-[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
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-[2-[[4-(3,4-dihydro-2H-quinoline-1-carbonyl)phenyl]carbamoyl]phenyl]benzoic acid
CID 22405102
2-(3-methylphenyl)-N-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]benzamide
CID 10742640
N-[4-(3-methyl-4-oxo-2,5-dihydro-1,3-benzodiazepine-1-carbonyl)phenyl]-2-(2-methylphenyl)benzamide
CID 22405210
N-[4-(2,3-dimethyl-4,5-dihydroimidazo[4,5-d][1]benzazepine-6-carbonyl)phenyl]-2-phenylbenzamide
CID 15838539
2-[4,4-difluoro-1-[4-[[2-[2-(3-methylphenyl)phenyl]benzoyl]amino]benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid
CID 67752934
2-[4,4-difluoro-1-[4-[(2-methylbenzoyl)amino]benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid
CID 67659491

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[[2-(2,4-dimethylphenyl)benzoyl]amino]benzoyl]-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]benzoyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetic acid (CID 10745188) is 2-[1-[4-[[2-(2,4-dimethylphenyl)benzoyl]amino]benzoyl]-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]benzoyl]-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]benzoyl]-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)cc2)c(C)c1.
What is the InChIKey of 2-[1-[4-[[2-(2,4-dimethylphenyl)benzoyl]amino]benzoyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetic acid?
The InChIKey is NEUPSBPJHOMCOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N3O5/c1-21-11-16-25(22(2)19-21)26-7-3-4-8-27(26)32(40)34-24-14-12-23(13-15-24)33(41)35-18-17-30(37)36(20-31(38)39)29-10-6-5-9-28(29)35/h3-16,19H,17-18,20H2,1-2H3,(H,34,40)(H,38,39).
What are the key properties of 2-[1-[4-[[2-(2,4-dimethylphenyl)benzoyl]amino]benzoyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetic acid?
2-[1-[4-[[2-(2,4-dimethylphenyl)benzoyl]amino]benzoyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetic acid has a molecular weight of 547.61 g/mol, XLogP of 5.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[[2-(2,4-dimethylphenyl)benzoyl]amino]benzoyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetic acid is sourced from PubChem (CID 10745188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).