4-[[5-[2-(furan-2-yl)-2-oxoethyl]-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid

C29H24N4O6 — CID 21201767

IUPAC4-[[5-[2-(furan-2-yl)-2-oxoethyl]-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid
SMILESO=C(Nc1ccc(C(=O)O)cc1)NC1CN(c2ccccc2)c2ccccc2N(CC(=O)c2ccco2)C1=O
InChIInChI=1S/C29H24N4O6/c34-25(26-11-6-16-39-26)18-33-24-10-5-4-9-23(24)32(21-7-2-1-3-8-21)17-22(27(33)35)31-29(38)30-20-14-12-19(13-15-20)28(36)37/h1-16,22H,17-18H2,(H,36,37)(H2,30,31,38)
InChIKeyKXWWBUNCDKYETO-UHFFFAOYSA-N
MW524.53 g/mol
LogP4.54
Rot. Bonds7

About 4-[[5-[2-(furan-2-yl)-2-oxoethyl]-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid

4-[[5-[2-(furan-2-yl)-2-oxoethyl]-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid (PubChem CID 21201767) has the molecular formula C29H24N4O6 and a molecular weight of 524.53 g/mol. Its IUPAC name is 4-[[5-[2-(furan-2-yl)-2-oxoethyl]-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid.

Molecular Properties

Compound Name4-[[5-[2-(furan-2-yl)-2-oxoethyl]-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid
PubChem CID21201767
Molecular FormulaC29H24N4O6
Molecular Weight524.53 g/mol
Exact Mass524.17
IUPAC Name4-[[5-[2-(furan-2-yl)-2-oxoethyl]-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid
SMILESO=C(Nc1ccc(C(=O)O)cc1)NC1CN(c2ccccc2)c2ccccc2N(CC(=O)c2ccco2)C1=O
InChIInChI=1S/C29H24N4O6/c34-25(26-11-6-16-39-26)18-33-24-10-5-4-9-23(24)32(21-7-2-1-3-8-21)17-22(27(33)35)31-29(38)30-20-14-12-19(13-15-20)28(36)37/h1-16,22H,17-18H2,(H,36,37)(H2,30,31,38)
InChIKeyKXWWBUNCDKYETO-UHFFFAOYSA-N
XLogP4.54
TPSA132.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.53
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[[5-[2-(furan-2-yl)-2-oxoethyl]-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[2-(furan-2-yl)-2-oxoethyl]-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid?
The IUPAC name of 4-[[5-[2-(furan-2-yl)-2-oxoethyl]-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid (CID 21201767) is 4-[[5-[2-(furan-2-yl)-2-oxoethyl]-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid.
What is the SMILES notation for 4-[[5-[2-(furan-2-yl)-2-oxoethyl]-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid?
The canonical SMILES for 4-[[5-[2-(furan-2-yl)-2-oxoethyl]-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid is O=C(Nc1ccc(C(=O)O)cc1)NC1CN(c2ccccc2)c2ccccc2N(CC(=O)c2ccco2)C1=O.
What is the InChIKey of 4-[[5-[2-(furan-2-yl)-2-oxoethyl]-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid?
The InChIKey is KXWWBUNCDKYETO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N4O6/c34-25(26-11-6-16-39-26)18-33-24-10-5-4-9-23(24)32(21-7-2-1-3-8-21)17-22(27(33)35)31-29(38)30-20-14-12-19(13-15-20)28(36)37/h1-16,22H,17-18H2,(H,36,37)(H2,30,31,38).
What are the key properties of 4-[[5-[2-(furan-2-yl)-2-oxoethyl]-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid?
4-[[5-[2-(furan-2-yl)-2-oxoethyl]-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid has a molecular weight of 524.53 g/mol, XLogP of 4.54, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[2-(furan-2-yl)-2-oxoethyl]-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid is sourced from PubChem (CID 21201767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).