3-[7-[6-(diaminomethylideneamino)hexyl]-2,5-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepin-4-yl]propanoic acid

C27H32F3N5O4 — CID 22905350

About 3-[7-[6-(diaminomethylideneamino)hexyl]-2,5-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepin-4-yl]propanoic acid

3-[7-[6-(diaminomethylideneamino)hexyl]-2,5-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepin-4-yl]propanoic acid (PubChem CID 22905350) has the molecular formula C27H32F3N5O4 and a molecular weight of 547.58 g/mol. Its IUPAC name is 3-[7-[6-(diaminomethylideneamino)hexyl]-2,5-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepin-4-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[7-[6-(diaminomethylideneamino)hexyl]-2,5-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepin-4-yl]propanoic acid
• PubChem CID: 22905350
• Molecular Formula: C27H32F3N5O4
• Molecular Weight: 547.58 g/mol
• Exact Mass: 547.24
• IUPAC Name: 3-[7-[6-(diaminomethylideneamino)hexyl]-2,5-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepin-4-yl]propanoic acid
• SMILES: NC(N)=NCCCCCCc1ccc2c(c1)C(=O)N(CCC(=O)O)CC(=O)N2Cc1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C27H32F3N5O4/c28-27(29,30)20-9-6-19(7-10-20)16-35-22-11-8-18(5-3-1-2-4-13-33-26(31)32)15-21(22)25(39)34(17-23(35)36)14-12-24(37)38/h6-11,15H,1-5,12-14,16-17H2,(H,37,38)(H4,31,32,33)
• InChIKey: OCQAKFVACXDVLJ-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 142.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.58
LogP ≤ 5	3.55
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'}

Frequently Asked Questions

What is the IUPAC name of 3-[7-[6-(diaminomethylideneamino)hexyl]-2,5-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepin-4-yl]propanoic acid?

The IUPAC name of 3-[7-[6-(diaminomethylideneamino)hexyl]-2,5-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepin-4-yl]propanoic acid (CID 22905350) is 3-[7-[6-(diaminomethylideneamino)hexyl]-2,5-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepin-4-yl]propanoic acid.

What is the SMILES notation for 3-[7-[6-(diaminomethylideneamino)hexyl]-2,5-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepin-4-yl]propanoic acid?

The canonical SMILES for 3-[7-[6-(diaminomethylideneamino)hexyl]-2,5-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepin-4-yl]propanoic acid is NC(N)=NCCCCCCc1ccc2c(c1)C(=O)N(CCC(=O)O)CC(=O)N2Cc1ccc(C(F)(F)F)cc1.

What is the InChIKey of 3-[7-[6-(diaminomethylideneamino)hexyl]-2,5-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepin-4-yl]propanoic acid?

The InChIKey is OCQAKFVACXDVLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N5O4/c28-27(29,30)20-9-6-19(7-10-20)16-35-22-11-8-18(5-3-1-2-4-13-33-26(31)32)15-21(22)25(39)34(17-23(35)36)14-12-24(37)38/h6-11,15H,1-5,12-14,16-17H2,(H,37,38)(H4,31,32,33).

What are the key properties of 3-[7-[6-(diaminomethylideneamino)hexyl]-2,5-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepin-4-yl]propanoic acid?

3-[7-[6-(diaminomethylideneamino)hexyl]-2,5-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepin-4-yl]propanoic acid has a molecular weight of 547.58 g/mol, XLogP of 3.55, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[6-(diaminomethylideneamino)hexyl]-2,5-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepin-4-yl]propanoic acid is sourced from PubChem (CID 22905350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).