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

C33H29N3O6 — CID 22405190

IUPAC2-[1-[2-methoxy-4-[[2-(4-methylphenyl)benzoyl]amino]benzoyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetic acid
SMILESCOc1cc(NC(=O)c2ccccc2-c2ccc(C)cc2)ccc1C(=O)N1CCC(=O)N(CC(=O)O)c2ccccc21
InChIInChI=1S/C33H29N3O6/c1-21-11-13-22(14-12-21)24-7-3-4-8-25(24)32(40)34-23-15-16-26(29(19-23)42-2)33(41)35-18-17-30(37)36(20-31(38)39)28-10-6-5-9-27(28)35/h3-16,19H,17-18,20H2,1-2H3,(H,34,40)(H,38,39)
InChIKeyHUVDWHFIIHJIAS-UHFFFAOYSA-N
MW563.61 g/mol
LogP5.39
Rot. Bonds7

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

2-[1-[2-methoxy-4-[[2-(4-methylphenyl)benzoyl]amino]benzoyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetic acid (PubChem CID 22405190) has the molecular formula C33H29N3O6 and a molecular weight of 563.61 g/mol. Its IUPAC name is 2-[1-[2-methoxy-4-[[2-(4-methylphenyl)benzoyl]amino]benzoyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-methoxy-4-[[2-(4-methylphenyl)benzoyl]amino]benzoyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetic acid
PubChem CID22405190
Molecular FormulaC33H29N3O6
Molecular Weight563.61 g/mol
Exact Mass563.21
IUPAC Name2-[1-[2-methoxy-4-[[2-(4-methylphenyl)benzoyl]amino]benzoyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetic acid
SMILESCOc1cc(NC(=O)c2ccccc2-c2ccc(C)cc2)ccc1C(=O)N1CCC(=O)N(CC(=O)O)c2ccccc21
InChIInChI=1S/C33H29N3O6/c1-21-11-13-22(14-12-21)24-7-3-4-8-25(24)32(40)34-23-15-16-26(29(19-23)42-2)33(41)35-18-17-30(37)36(20-31(38)39)28-10-6-5-9-27(28)35/h3-16,19H,17-18,20H2,1-2H3,(H,34,40)(H,38,39)
InChIKeyHUVDWHFIIHJIAS-UHFFFAOYSA-N
XLogP5.39
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.61
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-methoxy-4-[[2-(4-methylphenyl)benzoyl]amino]benzoyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetic acid?
The IUPAC name of 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) is 2-[1-[2-methoxy-4-[[2-(4-methylphenyl)benzoyl]amino]benzoyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-methoxy-4-[[2-(4-methylphenyl)benzoyl]amino]benzoyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetic acid?
The canonical SMILES for 2-[1-[2-methoxy-4-[[2-(4-methylphenyl)benzoyl]amino]benzoyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetic acid is COc1cc(NC(=O)c2ccccc2-c2ccc(C)cc2)ccc1C(=O)N1CCC(=O)N(CC(=O)O)c2ccccc21.
What is the InChIKey of 2-[1-[2-methoxy-4-[[2-(4-methylphenyl)benzoyl]amino]benzoyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetic acid?
The InChIKey is HUVDWHFIIHJIAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N3O6/c1-21-11-13-22(14-12-21)24-7-3-4-8-25(24)32(40)34-23-15-16-26(29(19-23)42-2)33(41)35-18-17-30(37)36(20-31(38)39)28-10-6-5-9-27(28)35/h3-16,19H,17-18,20H2,1-2H3,(H,34,40)(H,38,39).
What are the key properties of 2-[1-[2-methoxy-4-[[2-(4-methylphenyl)benzoyl]amino]benzoyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetic acid?
2-[1-[2-methoxy-4-[[2-(4-methylphenyl)benzoyl]amino]benzoyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetic acid has a molecular weight of 563.61 g/mol, XLogP of 5.39, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-methoxy-4-[[2-(4-methylphenyl)benzoyl]amino]benzoyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetic acid is sourced from PubChem (CID 22405190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).