(5S)-1-(4-cyclohexylbutyl)-5-[4-[(4S)-4-(cyclohexylmethyl)-2-imino-3-[2-(4-phenylphenyl)ethyl]imidazolidin-1-yl]butyl]-4,5-dihydroimidazol-2-amine

C41H62N6 — CID 118735434

About (5S)-1-(4-cyclohexylbutyl)-5-[4-[(4S)-4-(cyclohexylmethyl)-2-imino-3-[2-(4-phenylphenyl)ethyl]imidazolidin-1-yl]butyl]-4,5-dihydroimidazol-2-amine

(5S)-1-(4-cyclohexylbutyl)-5-[4-[(4S)-4-(cyclohexylmethyl)-2-imino-3-[2-(4-phenylphenyl)ethyl]imidazolidin-1-yl]butyl]-4,5-dihydroimidazol-2-amine (PubChem CID 118735434) has the molecular formula C41H62N6 and a molecular weight of 638.99 g/mol. Its IUPAC name is (5S)-1-(4-cyclohexylbutyl)-5-[4-[(4S)-4-(cyclohexylmethyl)-2-imino-3-[2-(4-phenylphenyl)ethyl]imidazolidin-1-yl]butyl]-4,5-dihydroimidazol-2-amine.

Molecular Properties

• Compound Name: (5S)-1-(4-cyclohexylbutyl)-5-[4-[(4S)-4-(cyclohexylmethyl)-2-imino-3-[2-(4-phenylphenyl)ethyl]imidazolidin-1-yl]butyl]-4,5-dihydroimidazol-2-amine
• PubChem CID: 118735434
• Molecular Formula: C41H62N6
• Molecular Weight: 638.99 g/mol
• Exact Mass: 638.50
• IUPAC Name: (5S)-1-(4-cyclohexylbutyl)-5-[4-[(4S)-4-(cyclohexylmethyl)-2-imino-3-[2-(4-phenylphenyl)ethyl]imidazolidin-1-yl]butyl]-4,5-dihydroimidazol-2-amine
• SMILES: [H]/N=C1\N(CCCC[C@H]2CN=C(N)N2CCCCC2CCCCC2)C[C@H](CC2CCCCC2)N1CCc1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C41H62N6/c42-40-44-31-38(46(40)28-13-10-16-33-14-4-1-5-15-33)21-11-12-27-45-32-39(30-35-17-6-2-7-18-35)47(41(45)43)29-26-34-22-24-37(25-23-34)36-19-8-3-9-20-36/h3,8-9,19-20,22-25,33,35,38-39,43H,1-2,4-7,10-18,21,26-32H2,(H2,42,44)/b43-41+/t38-,39-/m0/s1
• InChIKey: WJSHHQCCJRFXAZ-SRCQLYKESA-N
• XLogP: 8.71
• TPSA: 71.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.99
LogP ≤ 5	8.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S)-1-(4-cyclohexylbutyl)-5-[4-[(4S)-4-(cyclohexylmethyl)-2-imino-3-[2-(4-phenylphenyl)ethyl]imidazolidin-1-yl]butyl]-4,5-dihydroimidazol-2-amine?

The IUPAC name of (5S)-1-(4-cyclohexylbutyl)-5-[4-[(4S)-4-(cyclohexylmethyl)-2-imino-3-[2-(4-phenylphenyl)ethyl]imidazolidin-1-yl]butyl]-4,5-dihydroimidazol-2-amine (CID 118735434) is (5S)-1-(4-cyclohexylbutyl)-5-[4-[(4S)-4-(cyclohexylmethyl)-2-imino-3-[2-(4-phenylphenyl)ethyl]imidazolidin-1-yl]butyl]-4,5-dihydroimidazol-2-amine.

What is the SMILES notation for (5S)-1-(4-cyclohexylbutyl)-5-[4-[(4S)-4-(cyclohexylmethyl)-2-imino-3-[2-(4-phenylphenyl)ethyl]imidazolidin-1-yl]butyl]-4,5-dihydroimidazol-2-amine?

The canonical SMILES for (5S)-1-(4-cyclohexylbutyl)-5-[4-[(4S)-4-(cyclohexylmethyl)-2-imino-3-[2-(4-phenylphenyl)ethyl]imidazolidin-1-yl]butyl]-4,5-dihydroimidazol-2-amine is [H]/N=C1\N(CCCC[C@H]2CN=C(N)N2CCCCC2CCCCC2)C[C@H](CC2CCCCC2)N1CCc1ccc(-c2ccccc2)cc1.

What is the InChIKey of (5S)-1-(4-cyclohexylbutyl)-5-[4-[(4S)-4-(cyclohexylmethyl)-2-imino-3-[2-(4-phenylphenyl)ethyl]imidazolidin-1-yl]butyl]-4,5-dihydroimidazol-2-amine?

The InChIKey is WJSHHQCCJRFXAZ-SRCQLYKESA-N. The full InChI is InChI=1S/C41H62N6/c42-40-44-31-38(46(40)28-13-10-16-33-14-4-1-5-15-33)21-11-12-27-45-32-39(30-35-17-6-2-7-18-35)47(41(45)43)29-26-34-22-24-37(25-23-34)36-19-8-3-9-20-36/h3,8-9,19-20,22-25,33,35,38-39,43H,1-2,4-7,10-18,21,26-32H2,(H2,42,44)/b43-41+/t38-,39-/m0/s1.

What are the key properties of (5S)-1-(4-cyclohexylbutyl)-5-[4-[(4S)-4-(cyclohexylmethyl)-2-imino-3-[2-(4-phenylphenyl)ethyl]imidazolidin-1-yl]butyl]-4,5-dihydroimidazol-2-amine?

(5S)-1-(4-cyclohexylbutyl)-5-[4-[(4S)-4-(cyclohexylmethyl)-2-imino-3-[2-(4-phenylphenyl)ethyl]imidazolidin-1-yl]butyl]-4,5-dihydroimidazol-2-amine has a molecular weight of 638.99 g/mol, XLogP of 8.71, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-1-(4-cyclohexylbutyl)-5-[4-[(4S)-4-(cyclohexylmethyl)-2-imino-3-[2-(4-phenylphenyl)ethyl]imidazolidin-1-yl]butyl]-4,5-dihydroimidazol-2-amine is sourced from PubChem (CID 118735434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).