4-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]benzoic acid

C24H20N4O4 — CID 15637206

IUPAC4-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]benzoic acid
SMILESCN1C(=O)[C@H](NC(=O)Nc2ccc(C(=O)O)cc2)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C24H20N4O4/c1-28-19-10-6-5-9-18(19)20(15-7-3-2-4-8-15)26-21(22(28)29)27-24(32)25-17-13-11-16(12-14-17)23(30)31/h2-14,21H,1H3,(H,30,31)(H2,25,27,32)/t21-/m0/s1
InChIKeyPICDFDQFHOVESX-NRFANRHFSA-N
MW428.45 g/mol
LogP3.35
Rot. Bonds4

About 4-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]benzoic acid

4-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]benzoic acid (PubChem CID 15637206) has the molecular formula C24H20N4O4 and a molecular weight of 428.45 g/mol. Its IUPAC name is 4-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]benzoic acid.

Molecular Properties

Compound Name4-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]benzoic acid
PubChem CID15637206
Molecular FormulaC24H20N4O4
Molecular Weight428.45 g/mol
Exact Mass428.15
IUPAC Name4-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]benzoic acid
SMILESCN1C(=O)[C@H](NC(=O)Nc2ccc(C(=O)O)cc2)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C24H20N4O4/c1-28-19-10-6-5-9-18(19)20(15-7-3-2-4-8-15)26-21(22(28)29)27-24(32)25-17-13-11-16(12-14-17)23(30)31/h2-14,21H,1H3,(H,30,31)(H2,25,27,32)/t21-/m0/s1
InChIKeyPICDFDQFHOVESX-NRFANRHFSA-N
XLogP3.35
TPSA111.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]benzoic acid?
The IUPAC name of 4-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]benzoic acid (CID 15637206) is 4-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]benzoic acid.
What is the SMILES notation for 4-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]benzoic acid?
The canonical SMILES for 4-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]benzoic acid is CN1C(=O)[C@H](NC(=O)Nc2ccc(C(=O)O)cc2)N=C(c2ccccc2)c2ccccc21.
What is the InChIKey of 4-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]benzoic acid?
The InChIKey is PICDFDQFHOVESX-NRFANRHFSA-N. The full InChI is InChI=1S/C24H20N4O4/c1-28-19-10-6-5-9-18(19)20(15-7-3-2-4-8-15)26-21(22(28)29)27-24(32)25-17-13-11-16(12-14-17)23(30)31/h2-14,21H,1H3,(H,30,31)(H2,25,27,32)/t21-/m0/s1.
What are the key properties of 4-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]benzoic acid?
4-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]benzoic acid has a molecular weight of 428.45 g/mol, XLogP of 3.35, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]benzoic acid is sourced from PubChem (CID 15637206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).