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

C29H35F3N6O8 — CID 22905407

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

3-[7-[5-(diaminomethylideneamino)pentyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]-2-(phenylmethoxycarbonylamino)propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 22905407) has the molecular formula C29H35F3N6O8 and a molecular weight of 652.63 g/mol. Its IUPAC name is 3-[7-[5-(diaminomethylideneamino)pentyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]-2-(phenylmethoxycarbonylamino)propanoic 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]-2-(phenylmethoxycarbonylamino)propanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 22905407
• Molecular Formula: C29H35F3N6O8
• Molecular Weight: 652.63 g/mol
• Exact Mass: 652.25
• IUPAC Name: 3-[7-[5-(diaminomethylideneamino)pentyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]-2-(phenylmethoxycarbonylamino)propanoic acid;2,2,2-trifluoroacetic acid
• SMILES: CN1C(=O)CN(CC(NC(=O)OCc2ccccc2)C(=O)O)C(=O)c2cc(CCCCCN=C(N)N)ccc21.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H34N6O6.C2HF3O2/c1-32-22-12-11-18(8-6-3-7-13-30-26(28)29)14-20(22)24(35)33(16-23(32)34)15-21(25(36)37)31-27(38)39-17-19-9-4-2-5-10-19;3-2(4,5)1(6)7/h2,4-5,9-12,14,21H,3,6-8,13,15-17H2,1H3,(H,31,38)(H,36,37)(H4,28,29,30);(H,6,7)
• InChIKey: FIPQYICXDGATEF-UHFFFAOYSA-N
• XLogP: 2.10
• TPSA: 217.95 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.63
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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]-2-(phenylmethoxycarbonylamino)propanoic 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]-2-(phenylmethoxycarbonylamino)propanoic acid;2,2,2-trifluoroacetic acid (CID 22905407) is 3-[7-[5-(diaminomethylideneamino)pentyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]-2-(phenylmethoxycarbonylamino)propanoic 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]-2-(phenylmethoxycarbonylamino)propanoic 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]-2-(phenylmethoxycarbonylamino)propanoic acid;2,2,2-trifluoroacetic acid is CN1C(=O)CN(CC(NC(=O)OCc2ccccc2)C(=O)O)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]-2-(phenylmethoxycarbonylamino)propanoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is FIPQYICXDGATEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O6.C2HF3O2/c1-32-22-12-11-18(8-6-3-7-13-30-26(28)29)14-20(22)24(35)33(16-23(32)34)15-21(25(36)37)31-27(38)39-17-19-9-4-2-5-10-19;3-2(4,5)1(6)7/h2,4-5,9-12,14,21H,3,6-8,13,15-17H2,1H3,(H,31,38)(H,36,37)(H4,28,29,30);(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]-2-(phenylmethoxycarbonylamino)propanoic acid;2,2,2-trifluoroacetic acid?

3-[7-[5-(diaminomethylideneamino)pentyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]-2-(phenylmethoxycarbonylamino)propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 652.63 g/mol, XLogP of 2.10, 12 rotatable bonds, 5 hydrogen bond donors, and 7 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]-2-(phenylmethoxycarbonylamino)propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22905407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).