2-[8-[(4-methanehydrazonoylphenyl)-methylcarbamoyl]-1-methyl-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid

C29H31N5O4 — CID 142654255

About 2-[8-[(4-methanehydrazonoylphenyl)-methylcarbamoyl]-1-methyl-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid

2-[8-[(4-methanehydrazonoylphenyl)-methylcarbamoyl]-1-methyl-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid (PubChem CID 142654255) has the molecular formula C29H31N5O4 and a molecular weight of 513.60 g/mol. Its IUPAC name is 2-[8-[(4-methanehydrazonoylphenyl)-methylcarbamoyl]-1-methyl-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[8-[(4-methanehydrazonoylphenyl)-methylcarbamoyl]-1-methyl-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid
• PubChem CID: 142654255
• Molecular Formula: C29H31N5O4
• Molecular Weight: 513.60 g/mol
• Exact Mass: 513.24
• IUPAC Name: 2-[8-[(4-methanehydrazonoylphenyl)-methylcarbamoyl]-1-methyl-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid
• SMILES: CN(C(=O)c1ccc2c(c1)N(C)C(CC(=O)O)C(=O)N(CCc1ccccc1)C2)c1ccc(C=NN)cc1
• InChI: InChI=1S/C29H31N5O4/c1-32(24-12-8-21(9-13-24)18-31-30)28(37)22-10-11-23-19-34(15-14-20-6-4-3-5-7-20)29(38)26(17-27(35)36)33(2)25(23)16-22/h3-13,16,18,26H,14-15,17,19,30H2,1-2H3,(H,35,36)
• InChIKey: VIVXFHFUYHAVKH-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 119.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.60
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[8-[(4-methanehydrazonoylphenyl)-methylcarbamoyl]-1-methyl-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid?

The IUPAC name of 2-[8-[(4-methanehydrazonoylphenyl)-methylcarbamoyl]-1-methyl-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid (CID 142654255) is 2-[8-[(4-methanehydrazonoylphenyl)-methylcarbamoyl]-1-methyl-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid.

What is the SMILES notation for 2-[8-[(4-methanehydrazonoylphenyl)-methylcarbamoyl]-1-methyl-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid?

The canonical SMILES for 2-[8-[(4-methanehydrazonoylphenyl)-methylcarbamoyl]-1-methyl-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid is CN(C(=O)c1ccc2c(c1)N(C)C(CC(=O)O)C(=O)N(CCc1ccccc1)C2)c1ccc(C=NN)cc1.

What is the InChIKey of 2-[8-[(4-methanehydrazonoylphenyl)-methylcarbamoyl]-1-methyl-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid?

The InChIKey is VIVXFHFUYHAVKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O4/c1-32(24-12-8-21(9-13-24)18-31-30)28(37)22-10-11-23-19-34(15-14-20-6-4-3-5-7-20)29(38)26(17-27(35)36)33(2)25(23)16-22/h3-13,16,18,26H,14-15,17,19,30H2,1-2H3,(H,35,36).

What are the key properties of 2-[8-[(4-methanehydrazonoylphenyl)-methylcarbamoyl]-1-methyl-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid?

2-[8-[(4-methanehydrazonoylphenyl)-methylcarbamoyl]-1-methyl-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid has a molecular weight of 513.60 g/mol, XLogP of 3.12, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-[(4-methanehydrazonoylphenyl)-methylcarbamoyl]-1-methyl-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid is sourced from PubChem (CID 142654255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).