4-[(6R,9S)-9-[4-(diethylamino)phenyl]-7-oxo-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid

C33H35N3O4 — CID 1018945

About 4-[(6R,9S)-9-[4-(diethylamino)phenyl]-7-oxo-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid

4-[(6R,9S)-9-[4-(diethylamino)phenyl]-7-oxo-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid (PubChem CID 1018945) has the molecular formula C33H35N3O4 and a molecular weight of 537.66 g/mol. Its IUPAC name is 4-[(6R,9S)-9-[4-(diethylamino)phenyl]-7-oxo-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[(6R,9S)-9-[4-(diethylamino)phenyl]-7-oxo-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
• PubChem CID: 1018945
• Molecular Formula: C33H35N3O4
• Molecular Weight: 537.66 g/mol
• Exact Mass: 537.26
• IUPAC Name: 4-[(6R,9S)-9-[4-(diethylamino)phenyl]-7-oxo-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
• SMILES: CCN(CC)c1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)CCC(=O)O)[C@@H]3c2ccccc2)cc1
• InChI: InChI=1S/C33H35N3O4/c1-3-35(4-2)25-16-14-22(15-17-25)24-20-27-32(29(37)21-24)33(23-10-6-5-7-11-23)36(30(38)18-19-31(39)40)28-13-9-8-12-26(28)34-27/h5-17,24,33-34H,3-4,18-21H2,1-2H3,(H,39,40)/t24-,33+/m0/s1
• InChIKey: WKMLAVZSZNFSEK-CAQRMWTPSA-N
• XLogP: 6.30
• TPSA: 89.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.66
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(6R,9S)-9-[4-(diethylamino)phenyl]-7-oxo-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid?

The IUPAC name of 4-[(6R,9S)-9-[4-(diethylamino)phenyl]-7-oxo-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid (CID 1018945) is 4-[(6R,9S)-9-[4-(diethylamino)phenyl]-7-oxo-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid.

What is the SMILES notation for 4-[(6R,9S)-9-[4-(diethylamino)phenyl]-7-oxo-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid?

The canonical SMILES for 4-[(6R,9S)-9-[4-(diethylamino)phenyl]-7-oxo-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid is CCN(CC)c1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)CCC(=O)O)[C@@H]3c2ccccc2)cc1.

What is the InChIKey of 4-[(6R,9S)-9-[4-(diethylamino)phenyl]-7-oxo-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid?

The InChIKey is WKMLAVZSZNFSEK-CAQRMWTPSA-N. The full InChI is InChI=1S/C33H35N3O4/c1-3-35(4-2)25-16-14-22(15-17-25)24-20-27-32(29(37)21-24)33(23-10-6-5-7-11-23)36(30(38)18-19-31(39)40)28-13-9-8-12-26(28)34-27/h5-17,24,33-34H,3-4,18-21H2,1-2H3,(H,39,40)/t24-,33+/m0/s1.

What are the key properties of 4-[(6R,9S)-9-[4-(diethylamino)phenyl]-7-oxo-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid?

4-[(6R,9S)-9-[4-(diethylamino)phenyl]-7-oxo-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid has a molecular weight of 537.66 g/mol, XLogP of 6.30, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(6R,9S)-9-[4-(diethylamino)phenyl]-7-oxo-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid is sourced from PubChem (CID 1018945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).