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

C27H32F3N5O6 — CID 22905015

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

3-[7-[5-(diaminomethylideneamino)pentyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 22905015) has the molecular formula C27H32F3N5O6 and a molecular weight of 579.58 g/mol. Its IUPAC name is 3-[7-[5-(diaminomethylideneamino)pentyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[7-[5-(diaminomethylideneamino)pentyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 22905015
• Molecular Formula: C27H32F3N5O6
• Molecular Weight: 579.58 g/mol
• Exact Mass: 579.23
• IUPAC Name: 3-[7-[5-(diaminomethylideneamino)pentyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid
• SMILES: CN1C(=O)CN(C(CC(=O)O)c2ccccc2)C(=O)c2cc(CCCCCN=C(N)N)ccc21.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H31N5O4.C2HF3O2/c1-29-20-12-11-17(8-4-3-7-13-28-25(26)27)14-19(20)24(34)30(16-22(29)31)21(15-23(32)33)18-9-5-2-6-10-18;3-2(4,5)1(6)7/h2,5-6,9-12,14,21H,3-4,7-8,13,15-16H2,1H3,(H,32,33)(H4,26,27,28);(H,6,7)
• InChIKey: FCMUVLTVWPQZOK-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 179.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.58
LogP ≤ 5	2.94
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-[7-[5-(diaminomethylideneamino)pentyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[7-[5-(diaminomethylideneamino)pentyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid (CID 22905015) is 3-[7-[5-(diaminomethylideneamino)pentyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 3-[7-[5-(diaminomethylideneamino)pentyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid is CN1C(=O)CN(C(CC(=O)O)c2ccccc2)C(=O)c2cc(CCCCCN=C(N)N)ccc21.O=C(O)C(F)(F)F.

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

The InChIKey is FCMUVLTVWPQZOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O4.C2HF3O2/c1-29-20-12-11-17(8-4-3-7-13-28-25(26)27)14-19(20)24(34)30(16-22(29)31)21(15-23(32)33)18-9-5-2-6-10-18;3-2(4,5)1(6)7/h2,5-6,9-12,14,21H,3-4,7-8,13,15-16H2,1H3,(H,32,33)(H4,26,27,28);(H,6,7).

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

3-[7-[5-(diaminomethylideneamino)pentyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 579.58 g/mol, XLogP of 2.94, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[5-(diaminomethylideneamino)pentyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22905015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).