3-[1-benzhydryl-7-[5-(diaminomethylideneamino)pent-1-ynyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid

C31H31N5O4 — CID 70065828

About 3-[1-benzhydryl-7-[5-(diaminomethylideneamino)pent-1-ynyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid

3-[1-benzhydryl-7-[5-(diaminomethylideneamino)pent-1-ynyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid (PubChem CID 70065828) has the molecular formula C31H31N5O4 and a molecular weight of 537.62 g/mol. Its IUPAC name is 3-[1-benzhydryl-7-[5-(diaminomethylideneamino)pent-1-ynyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[1-benzhydryl-7-[5-(diaminomethylideneamino)pent-1-ynyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid
• PubChem CID: 70065828
• Molecular Formula: C31H31N5O4
• Molecular Weight: 537.62 g/mol
• Exact Mass: 537.24
• IUPAC Name: 3-[1-benzhydryl-7-[5-(diaminomethylideneamino)pent-1-ynyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid
• SMILES: NC(N)=NCCCC#Cc1ccc2c(c1)C(=O)N(CCC(=O)O)CC(=O)N2C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C31H31N5O4/c32-31(33)34-18-9-3-4-10-22-15-16-26-25(20-22)30(40)35(19-17-28(38)39)21-27(37)36(26)29(23-11-5-1-6-12-23)24-13-7-2-8-14-24/h1-2,5-8,11-16,20,29H,3,9,17-19,21H2,(H,38,39)(H4,32,33,34)
• InChIKey: WHAQMCIZPZRMPU-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 142.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.62
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-benzhydryl-7-[5-(diaminomethylideneamino)pent-1-ynyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid?

The IUPAC name of 3-[1-benzhydryl-7-[5-(diaminomethylideneamino)pent-1-ynyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid (CID 70065828) is 3-[1-benzhydryl-7-[5-(diaminomethylideneamino)pent-1-ynyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid.

What is the SMILES notation for 3-[1-benzhydryl-7-[5-(diaminomethylideneamino)pent-1-ynyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid?

The canonical SMILES for 3-[1-benzhydryl-7-[5-(diaminomethylideneamino)pent-1-ynyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid is NC(N)=NCCCC#Cc1ccc2c(c1)C(=O)N(CCC(=O)O)CC(=O)N2C(c1ccccc1)c1ccccc1.

What is the InChIKey of 3-[1-benzhydryl-7-[5-(diaminomethylideneamino)pent-1-ynyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid?

The InChIKey is WHAQMCIZPZRMPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O4/c32-31(33)34-18-9-3-4-10-22-15-16-26-25(20-22)30(40)35(19-17-28(38)39)21-27(37)36(26)29(23-11-5-1-6-12-23)24-13-7-2-8-14-24/h1-2,5-8,11-16,20,29H,3,9,17-19,21H2,(H,38,39)(H4,32,33,34).

What are the key properties of 3-[1-benzhydryl-7-[5-(diaminomethylideneamino)pent-1-ynyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid?

3-[1-benzhydryl-7-[5-(diaminomethylideneamino)pent-1-ynyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid has a molecular weight of 537.62 g/mol, XLogP of 3.14, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-benzhydryl-7-[5-(diaminomethylideneamino)pent-1-ynyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid is sourced from PubChem (CID 70065828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).