2-(4-bromophenyl)-3-(4-carbamimidoylphenyl)-N-[(1S)-2-[(4-carbamimidoylphenyl)methylamino]-1-cyclohexyl-2-oxoethyl]propanamide

C32H37BrN6O2 — CID 20739817

About 2-(4-bromophenyl)-3-(4-carbamimidoylphenyl)-N-[(1S)-2-[(4-carbamimidoylphenyl)methylamino]-1-cyclohexyl-2-oxoethyl]propanamide

2-(4-bromophenyl)-3-(4-carbamimidoylphenyl)-N-[(1S)-2-[(4-carbamimidoylphenyl)methylamino]-1-cyclohexyl-2-oxoethyl]propanamide (PubChem CID 20739817) has the molecular formula C32H37BrN6O2 and a molecular weight of 617.59 g/mol. Its IUPAC name is 2-(4-bromophenyl)-3-(4-carbamimidoylphenyl)-N-[(1S)-2-[(4-carbamimidoylphenyl)methylamino]-1-cyclohexyl-2-oxoethyl]propanamide.

Molecular Properties

• Compound Name: 2-(4-bromophenyl)-3-(4-carbamimidoylphenyl)-N-[(1S)-2-[(4-carbamimidoylphenyl)methylamino]-1-cyclohexyl-2-oxoethyl]propanamide
• PubChem CID: 20739817
• Molecular Formula: C32H37BrN6O2
• Molecular Weight: 617.59 g/mol
• Exact Mass: 616.22
• IUPAC Name: 2-(4-bromophenyl)-3-(4-carbamimidoylphenyl)-N-[(1S)-2-[(4-carbamimidoylphenyl)methylamino]-1-cyclohexyl-2-oxoethyl]propanamide
• SMILES: [H]/N=C(\N)c1ccc(CNC(=O)[C@@H](NC(=O)C(Cc2ccc(/C(N)=N/[H])cc2)c2ccc(Br)cc2)C2CCCCC2)cc1
• InChI: InChI=1S/C32H37BrN6O2/c33-26-16-14-22(15-17-26)27(18-20-6-10-24(11-7-20)29(34)35)31(40)39-28(23-4-2-1-3-5-23)32(41)38-19-21-8-12-25(13-9-21)30(36)37/h6-17,23,27-28H,1-5,18-19H2,(H3,34,35)(H3,36,37)(H,38,41)(H,39,40)/t27?,28-/m0/s1
• InChIKey: FQTBVRRXUXCPLG-CPRJBALCSA-N
• XLogP: 4.73
• TPSA: 157.94 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.59
LogP ≤ 5	4.73
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 2-(4-bromophenyl)-3-(4-carbamimidoylphenyl)-N-[(1S)-2-[(4-carbamimidoylphenyl)methylamino]-1-cyclohexyl-2-oxoethyl]propanamide?

The IUPAC name of 2-(4-bromophenyl)-3-(4-carbamimidoylphenyl)-N-[(1S)-2-[(4-carbamimidoylphenyl)methylamino]-1-cyclohexyl-2-oxoethyl]propanamide (CID 20739817) is 2-(4-bromophenyl)-3-(4-carbamimidoylphenyl)-N-[(1S)-2-[(4-carbamimidoylphenyl)methylamino]-1-cyclohexyl-2-oxoethyl]propanamide.

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

The canonical SMILES for 2-(4-bromophenyl)-3-(4-carbamimidoylphenyl)-N-[(1S)-2-[(4-carbamimidoylphenyl)methylamino]-1-cyclohexyl-2-oxoethyl]propanamide is [H]/N=C(\N)c1ccc(CNC(=O)[C@@H](NC(=O)C(Cc2ccc(/C(N)=N/[H])cc2)c2ccc(Br)cc2)C2CCCCC2)cc1.

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

The InChIKey is FQTBVRRXUXCPLG-CPRJBALCSA-N. The full InChI is InChI=1S/C32H37BrN6O2/c33-26-16-14-22(15-17-26)27(18-20-6-10-24(11-7-20)29(34)35)31(40)39-28(23-4-2-1-3-5-23)32(41)38-19-21-8-12-25(13-9-21)30(36)37/h6-17,23,27-28H,1-5,18-19H2,(H3,34,35)(H3,36,37)(H,38,41)(H,39,40)/t27?,28-/m0/s1.

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

2-(4-bromophenyl)-3-(4-carbamimidoylphenyl)-N-[(1S)-2-[(4-carbamimidoylphenyl)methylamino]-1-cyclohexyl-2-oxoethyl]propanamide has a molecular weight of 617.59 g/mol, XLogP of 4.73, 11 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-bromophenyl)-3-(4-carbamimidoylphenyl)-N-[(1S)-2-[(4-carbamimidoylphenyl)methylamino]-1-cyclohexyl-2-oxoethyl]propanamide is sourced from PubChem (CID 20739817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).