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

C30H32F3N3O6 — CID 22905421

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

3-[7-(5-aminopentyl)-1-(naphthalen-1-ylmethyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 22905421) has the molecular formula C30H32F3N3O6 and a molecular weight of 587.60 g/mol. Its IUPAC name is 3-[7-(5-aminopentyl)-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-aminopentyl)-1-(naphthalen-1-ylmethyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 22905421
• Molecular Formula: C30H32F3N3O6
• Molecular Weight: 587.60 g/mol
• Exact Mass: 587.22
• IUPAC Name: 3-[7-(5-aminopentyl)-1-(naphthalen-1-ylmethyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid
• SMILES: NCCCCCc1ccc2c(c1)C(=O)N(CCC(=O)O)CC(=O)N2Cc1cccc2ccccc12.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H31N3O4.C2HF3O2/c29-15-5-1-2-7-20-12-13-25-24(17-20)28(35)30(16-14-27(33)34)19-26(32)31(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,1-2,5,7,14-16,18-19,29H2,(H,33,34);(H,6,7)
• InChIKey: BDROAICQKYRYRN-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 141.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.60
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[7-(5-aminopentyl)-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-aminopentyl)-1-(naphthalen-1-ylmethyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid (CID 22905421) is 3-[7-(5-aminopentyl)-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-aminopentyl)-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-aminopentyl)-1-(naphthalen-1-ylmethyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid is 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-aminopentyl)-1-(naphthalen-1-ylmethyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is BDROAICQKYRYRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O4.C2HF3O2/c29-15-5-1-2-7-20-12-13-25-24(17-20)28(35)30(16-14-27(33)34)19-26(32)31(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,1-2,5,7,14-16,18-19,29H2,(H,33,34);(H,6,7).

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

3-[7-(5-aminopentyl)-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 587.60 g/mol, XLogP of 4.61, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-(5-aminopentyl)-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 22905421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).