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

C31H34F3N5O6 — CID 22905035

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

3-[7-[5-(diaminomethylideneamino)pentyl]-1-(naphthalen-1-ylmethyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 22905035) has the molecular formula C31H34F3N5O6 and a molecular weight of 629.64 g/mol. Its IUPAC name is 3-[7-[5-(diaminomethylideneamino)pentyl]-1-(naphthalen-1-ylmethyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[7-[5-(diaminomethylideneamino)pentyl]-1-(naphthalen-1-ylmethyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 22905035
• Molecular Formula: C31H34F3N5O6
• Molecular Weight: 629.64 g/mol
• Exact Mass: 629.25
• IUPAC Name: 3-[7-[5-(diaminomethylideneamino)pentyl]-1-(naphthalen-1-ylmethyl)-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)N2Cc1cccc2ccccc12.O=C(O)C(F)(F)F
• InChI: InChI=1S/C29H33N5O4.C2HF3O2/c30-29(31)32-15-5-1-2-7-20-12-13-25-24(17-20)28(38)33(16-14-27(36)37)19-26(35)34(25)18-22-10-6-9-21-8-3-4-11-23(21)22;3-2(4,5)1(6)7/h3-4,6,8-13,17H,1-2,5,7,14-16,18-19H2,(H,36,37)(H4,30,31,32);(H,6,7)
• InChIKey: SBVHEPLYPHHPDU-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 179.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.64
LogP ≤ 5	3.92
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-(naphthalen-1-ylmethyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[7-[5-(diaminomethylideneamino)pentyl]-1-(naphthalen-1-ylmethyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid (CID 22905035) is 3-[7-[5-(diaminomethylideneamino)pentyl]-1-(naphthalen-1-ylmethyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 3-[7-[5-(diaminomethylideneamino)pentyl]-1-(naphthalen-1-ylmethyl)-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)N2Cc1cccc2ccccc12.O=C(O)C(F)(F)F.

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

The InChIKey is SBVHEPLYPHHPDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O4.C2HF3O2/c30-29(31)32-15-5-1-2-7-20-12-13-25-24(17-20)28(38)33(16-14-27(36)37)19-26(35)34(25)18-22-10-6-9-21-8-3-4-11-23(21)22;3-2(4,5)1(6)7/h3-4,6,8-13,17H,1-2,5,7,14-16,18-19H2,(H,36,37)(H4,30,31,32);(H,6,7).

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

3-[7-[5-(diaminomethylideneamino)pentyl]-1-(naphthalen-1-ylmethyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 629.64 g/mol, XLogP of 3.92, 11 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-(naphthalen-1-ylmethyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22905035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).