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

C33H36F3N5O6 — CID 19417489

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

3-[1-benzhydryl-7-[5-(diaminomethylideneamino)pentyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 19417489) has the molecular formula C33H36F3N5O6 and a molecular weight of 655.67 g/mol. Its IUPAC name is 3-[1-benzhydryl-7-[5-(diaminomethylideneamino)pentyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[1-benzhydryl-7-[5-(diaminomethylideneamino)pentyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 19417489
• Molecular Formula: C33H36F3N5O6
• Molecular Weight: 655.67 g/mol
• Exact Mass: 655.26
• IUPAC Name: 3-[1-benzhydryl-7-[5-(diaminomethylideneamino)pentyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid
• SMILES: NC(N)=NCCCCCc1ccc2c(c1)C(=O)N(CCC(=O)O)CC(=O)N2C(c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C31H35N5O4.C2HF3O2/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;3-2(4,5)1(6)7/h1-2,5-8,11-16,20,29H,3-4,9-10,17-19,21H2,(H,38,39)(H4,32,33,34);(H,6,7)
• InChIKey: NWXWKJKJHXFKLQ-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 179.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	655.67
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

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-[1-benzhydryl-7-[5-(diaminomethylideneamino)pentyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[1-benzhydryl-7-[5-(diaminomethylideneamino)pentyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid (CID 19417489) is 3-[1-benzhydryl-7-[5-(diaminomethylideneamino)pentyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 3-[1-benzhydryl-7-[5-(diaminomethylideneamino)pentyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid is NC(N)=NCCCCCc1ccc2c(c1)C(=O)N(CCC(=O)O)CC(=O)N2C(c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F.

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

The InChIKey is NWXWKJKJHXFKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O4.C2HF3O2/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;3-2(4,5)1(6)7/h1-2,5-8,11-16,20,29H,3-4,9-10,17-19,21H2,(H,38,39)(H4,32,33,34);(H,6,7).

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

3-[1-benzhydryl-7-[5-(diaminomethylideneamino)pentyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 655.67 g/mol, XLogP of 4.36, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-benzhydryl-7-[5-(diaminomethylideneamino)pentyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 19417489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).