3-(4-carbamimidoylphenyl)-N-[2-[(1-carbamimidoylpiperidin-4-yl)methylamino]-1-cyclohexyl-2-oxoethyl]-2-(2-fluorophenyl)propanamide

C31H42FN7O2 — CID 23509879

About 3-(4-carbamimidoylphenyl)-N-[2-[(1-carbamimidoylpiperidin-4-yl)methylamino]-1-cyclohexyl-2-oxoethyl]-2-(2-fluorophenyl)propanamide

3-(4-carbamimidoylphenyl)-N-[2-[(1-carbamimidoylpiperidin-4-yl)methylamino]-1-cyclohexyl-2-oxoethyl]-2-(2-fluorophenyl)propanamide (PubChem CID 23509879) has the molecular formula C31H42FN7O2 and a molecular weight of 563.72 g/mol. Its IUPAC name is 3-(4-carbamimidoylphenyl)-N-[2-[(1-carbamimidoylpiperidin-4-yl)methylamino]-1-cyclohexyl-2-oxoethyl]-2-(2-fluorophenyl)propanamide.

Molecular Properties

• Compound Name: 3-(4-carbamimidoylphenyl)-N-[2-[(1-carbamimidoylpiperidin-4-yl)methylamino]-1-cyclohexyl-2-oxoethyl]-2-(2-fluorophenyl)propanamide
• PubChem CID: 23509879
• Molecular Formula: C31H42FN7O2
• Molecular Weight: 563.72 g/mol
• Exact Mass: 563.34
• IUPAC Name: 3-(4-carbamimidoylphenyl)-N-[2-[(1-carbamimidoylpiperidin-4-yl)methylamino]-1-cyclohexyl-2-oxoethyl]-2-(2-fluorophenyl)propanamide
• SMILES: [H]/N=C(\N)c1ccc(CC(C(=O)NC(C(=O)NCC2CCN(/C(N)=N/[H])CC2)C2CCCCC2)c2ccccc2F)cc1
• InChI: InChI=1S/C31H42FN7O2/c32-26-9-5-4-8-24(26)25(18-20-10-12-23(13-11-20)28(33)34)29(40)38-27(22-6-2-1-3-7-22)30(41)37-19-21-14-16-39(17-15-21)31(35)36/h4-5,8-13,21-22,25,27H,1-3,6-7,14-19H2,(H3,33,34)(H3,35,36)(H,37,41)(H,38,40)
• InChIKey: RTOKJAYKJGDSFH-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 161.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.72
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(4-carbamimidoylphenyl)-N-[2-[(1-carbamimidoylpiperidin-4-yl)methylamino]-1-cyclohexyl-2-oxoethyl]-2-(2-fluorophenyl)propanamide?

The IUPAC name of 3-(4-carbamimidoylphenyl)-N-[2-[(1-carbamimidoylpiperidin-4-yl)methylamino]-1-cyclohexyl-2-oxoethyl]-2-(2-fluorophenyl)propanamide (CID 23509879) is 3-(4-carbamimidoylphenyl)-N-[2-[(1-carbamimidoylpiperidin-4-yl)methylamino]-1-cyclohexyl-2-oxoethyl]-2-(2-fluorophenyl)propanamide.

What is the SMILES notation for 3-(4-carbamimidoylphenyl)-N-[2-[(1-carbamimidoylpiperidin-4-yl)methylamino]-1-cyclohexyl-2-oxoethyl]-2-(2-fluorophenyl)propanamide?

The canonical SMILES for 3-(4-carbamimidoylphenyl)-N-[2-[(1-carbamimidoylpiperidin-4-yl)methylamino]-1-cyclohexyl-2-oxoethyl]-2-(2-fluorophenyl)propanamide is [H]/N=C(\N)c1ccc(CC(C(=O)NC(C(=O)NCC2CCN(/C(N)=N/[H])CC2)C2CCCCC2)c2ccccc2F)cc1.

What is the InChIKey of 3-(4-carbamimidoylphenyl)-N-[2-[(1-carbamimidoylpiperidin-4-yl)methylamino]-1-cyclohexyl-2-oxoethyl]-2-(2-fluorophenyl)propanamide?

The InChIKey is RTOKJAYKJGDSFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42FN7O2/c32-26-9-5-4-8-24(26)25(18-20-10-12-23(13-11-20)28(33)34)29(40)38-27(22-6-2-1-3-7-22)30(41)37-19-21-14-16-39(17-15-21)31(35)36/h4-5,8-13,21-22,25,27H,1-3,6-7,14-19H2,(H3,33,34)(H3,35,36)(H,37,41)(H,38,40).

What are the key properties of 3-(4-carbamimidoylphenyl)-N-[2-[(1-carbamimidoylpiperidin-4-yl)methylamino]-1-cyclohexyl-2-oxoethyl]-2-(2-fluorophenyl)propanamide?

3-(4-carbamimidoylphenyl)-N-[2-[(1-carbamimidoylpiperidin-4-yl)methylamino]-1-cyclohexyl-2-oxoethyl]-2-(2-fluorophenyl)propanamide has a molecular weight of 563.72 g/mol, XLogP of 3.22, 10 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-carbamimidoylphenyl)-N-[2-[(1-carbamimidoylpiperidin-4-yl)methylamino]-1-cyclohexyl-2-oxoethyl]-2-(2-fluorophenyl)propanamide is sourced from PubChem (CID 23509879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).