N-[(1S)-2-[4-aminobutylcarbamoyl(methyl)amino]-1-cyclohexyl-2-oxoethyl]-2-[(4-carbamimidoylphenyl)methyl]-N',N'-dimethylpropanediamide

C27H43N7O4 — CID 70219547

About N-[(1S)-2-[4-aminobutylcarbamoyl(methyl)amino]-1-cyclohexyl-2-oxoethyl]-2-[(4-carbamimidoylphenyl)methyl]-N',N'-dimethylpropanediamide

N-[(1S)-2-[4-aminobutylcarbamoyl(methyl)amino]-1-cyclohexyl-2-oxoethyl]-2-[(4-carbamimidoylphenyl)methyl]-N',N'-dimethylpropanediamide (PubChem CID 70219547) has the molecular formula C27H43N7O4 and a molecular weight of 529.69 g/mol. Its IUPAC name is N-[(1S)-2-[4-aminobutylcarbamoyl(methyl)amino]-1-cyclohexyl-2-oxoethyl]-2-[(4-carbamimidoylphenyl)methyl]-N',N'-dimethylpropanediamide.

Molecular Properties

• Compound Name: N-[(1S)-2-[4-aminobutylcarbamoyl(methyl)amino]-1-cyclohexyl-2-oxoethyl]-2-[(4-carbamimidoylphenyl)methyl]-N',N'-dimethylpropanediamide
• PubChem CID: 70219547
• Molecular Formula: C27H43N7O4
• Molecular Weight: 529.69 g/mol
• Exact Mass: 529.34
• IUPAC Name: N-[(1S)-2-[4-aminobutylcarbamoyl(methyl)amino]-1-cyclohexyl-2-oxoethyl]-2-[(4-carbamimidoylphenyl)methyl]-N',N'-dimethylpropanediamide
• SMILES: [H]/N=C(\N)c1ccc(CC(C(=O)N[C@H](C(=O)N(C)C(=O)NCCCCN)C2CCCCC2)C(=O)N(C)C)cc1
• InChI: InChI=1S/C27H43N7O4/c1-33(2)25(36)21(17-18-11-13-20(14-12-18)23(29)30)24(35)32-22(19-9-5-4-6-10-19)26(37)34(3)27(38)31-16-8-7-15-28/h11-14,19,21-22H,4-10,15-17,28H2,1-3H3,(H3,29,30)(H,31,38)(H,32,35)/t21?,22-/m0/s1
• InChIKey: NUBQELDHWUZYCU-KEKNWZKVSA-N
• XLogP: 1.19
• TPSA: 174.71 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.69
LogP ≤ 5	1.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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 N-[(1S)-2-[4-aminobutylcarbamoyl(methyl)amino]-1-cyclohexyl-2-oxoethyl]-2-[(4-carbamimidoylphenyl)methyl]-N',N'-dimethylpropanediamide?

The IUPAC name of N-[(1S)-2-[4-aminobutylcarbamoyl(methyl)amino]-1-cyclohexyl-2-oxoethyl]-2-[(4-carbamimidoylphenyl)methyl]-N',N'-dimethylpropanediamide (CID 70219547) is N-[(1S)-2-[4-aminobutylcarbamoyl(methyl)amino]-1-cyclohexyl-2-oxoethyl]-2-[(4-carbamimidoylphenyl)methyl]-N',N'-dimethylpropanediamide.

What is the SMILES notation for N-[(1S)-2-[4-aminobutylcarbamoyl(methyl)amino]-1-cyclohexyl-2-oxoethyl]-2-[(4-carbamimidoylphenyl)methyl]-N',N'-dimethylpropanediamide?

The canonical SMILES for N-[(1S)-2-[4-aminobutylcarbamoyl(methyl)amino]-1-cyclohexyl-2-oxoethyl]-2-[(4-carbamimidoylphenyl)methyl]-N',N'-dimethylpropanediamide is [H]/N=C(\N)c1ccc(CC(C(=O)N[C@H](C(=O)N(C)C(=O)NCCCCN)C2CCCCC2)C(=O)N(C)C)cc1.

What is the InChIKey of N-[(1S)-2-[4-aminobutylcarbamoyl(methyl)amino]-1-cyclohexyl-2-oxoethyl]-2-[(4-carbamimidoylphenyl)methyl]-N',N'-dimethylpropanediamide?

The InChIKey is NUBQELDHWUZYCU-KEKNWZKVSA-N. The full InChI is InChI=1S/C27H43N7O4/c1-33(2)25(36)21(17-18-11-13-20(14-12-18)23(29)30)24(35)32-22(19-9-5-4-6-10-19)26(37)34(3)27(38)31-16-8-7-15-28/h11-14,19,21-22H,4-10,15-17,28H2,1-3H3,(H3,29,30)(H,31,38)(H,32,35)/t21?,22-/m0/s1.

What are the key properties of N-[(1S)-2-[4-aminobutylcarbamoyl(methyl)amino]-1-cyclohexyl-2-oxoethyl]-2-[(4-carbamimidoylphenyl)methyl]-N',N'-dimethylpropanediamide?

N-[(1S)-2-[4-aminobutylcarbamoyl(methyl)amino]-1-cyclohexyl-2-oxoethyl]-2-[(4-carbamimidoylphenyl)methyl]-N',N'-dimethylpropanediamide has a molecular weight of 529.69 g/mol, XLogP of 1.19, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-[4-aminobutylcarbamoyl(methyl)amino]-1-cyclohexyl-2-oxoethyl]-2-[(4-carbamimidoylphenyl)methyl]-N',N'-dimethylpropanediamide is sourced from PubChem (CID 70219547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).