2-[(2S)-7-(2-anilinoethylcarbamoyl)-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid

C21H24N4O4 — CID 15516067

IUPAC2-[(2S)-7-(2-anilinoethylcarbamoyl)-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
SMILESCN1Cc2cc(C(=O)NCCNc3ccccc3)ccc2N[C@@H](CC(=O)O)C1=O
InChIInChI=1S/C21H24N4O4/c1-25-13-15-11-14(7-8-17(15)24-18(21(25)29)12-19(26)27)20(28)23-10-9-22-16-5-3-2-4-6-16/h2-8,11,18,22,24H,9-10,12-13H2,1H3,(H,23,28)(H,26,27)/t18-/m0/s1
InChIKeyZIQYUBASERVYOD-SFHVURJKSA-N
MW396.45 g/mol
LogP1.76
Rot. Bonds7

About 2-[(2S)-7-(2-anilinoethylcarbamoyl)-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid

2-[(2S)-7-(2-anilinoethylcarbamoyl)-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid (PubChem CID 15516067) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is 2-[(2S)-7-(2-anilinoethylcarbamoyl)-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S)-7-(2-anilinoethylcarbamoyl)-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
PubChem CID15516067
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Name2-[(2S)-7-(2-anilinoethylcarbamoyl)-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
SMILESCN1Cc2cc(C(=O)NCCNc3ccccc3)ccc2N[C@@H](CC(=O)O)C1=O
InChIInChI=1S/C21H24N4O4/c1-25-13-15-11-14(7-8-17(15)24-18(21(25)29)12-19(26)27)20(28)23-10-9-22-16-5-3-2-4-6-16/h2-8,11,18,22,24H,9-10,12-13H2,1H3,(H,23,28)(H,26,27)/t18-/m0/s1
InChIKeyZIQYUBASERVYOD-SFHVURJKSA-N
XLogP1.76
TPSA110.77 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 51.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[(2S)-7-(2-anilinoethylcarbamoyl)-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-7-(2-anilinoethylcarbamoyl)-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?
The IUPAC name of 2-[(2S)-7-(2-anilinoethylcarbamoyl)-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid (CID 15516067) is 2-[(2S)-7-(2-anilinoethylcarbamoyl)-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S)-7-(2-anilinoethylcarbamoyl)-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?
The canonical SMILES for 2-[(2S)-7-(2-anilinoethylcarbamoyl)-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid is CN1Cc2cc(C(=O)NCCNc3ccccc3)ccc2N[C@@H](CC(=O)O)C1=O.
What is the InChIKey of 2-[(2S)-7-(2-anilinoethylcarbamoyl)-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?
The InChIKey is ZIQYUBASERVYOD-SFHVURJKSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-25-13-15-11-14(7-8-17(15)24-18(21(25)29)12-19(26)27)20(28)23-10-9-22-16-5-3-2-4-6-16/h2-8,11,18,22,24H,9-10,12-13H2,1H3,(H,23,28)(H,26,27)/t18-/m0/s1.
What are the key properties of 2-[(2S)-7-(2-anilinoethylcarbamoyl)-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?
2-[(2S)-7-(2-anilinoethylcarbamoyl)-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid has a molecular weight of 396.45 g/mol, XLogP of 1.76, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-7-(2-anilinoethylcarbamoyl)-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid is sourced from PubChem (CID 15516067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).