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

C43H62N6 — CID 118735444

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

(5S)-1-[2-(1-adamantyl)ethyl]-5-[4-[(4S)-4-(cyclohexylmethyl)-2-imino-3-[2-(4-phenylphenyl)ethyl]imidazolidin-1-yl]butyl]-4,5-dihydroimidazol-2-amine (PubChem CID 118735444) has the molecular formula C43H62N6 and a molecular weight of 663.01 g/mol. Its IUPAC name is (5S)-1-[2-(1-adamantyl)ethyl]-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-[2-(1-adamantyl)ethyl]-5-[4-[(4S)-4-(cyclohexylmethyl)-2-imino-3-[2-(4-phenylphenyl)ethyl]imidazolidin-1-yl]butyl]-4,5-dihydroimidazol-2-amine
• PubChem CID: 118735444
• Molecular Formula: C43H62N6
• Molecular Weight: 663.01 g/mol
• Exact Mass: 662.50
• IUPAC Name: (5S)-1-[2-(1-adamantyl)ethyl]-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)N2CCC23CC4CC(CC(C4)C2)C3)C[C@H](CC2CCCCC2)N1CCc1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C43H62N6/c44-41-46-30-39(48(41)22-19-43-27-34-23-35(28-43)25-36(24-34)29-43)13-7-8-20-47-31-40(26-33-9-3-1-4-10-33)49(42(47)45)21-18-32-14-16-38(17-15-32)37-11-5-2-6-12-37/h2,5-6,11-12,14-17,33-36,39-40,45H,1,3-4,7-10,13,18-31H2,(H2,44,46)/b45-42-/t34?,35?,36?,39-,40-,43?/m0/s1
• InChIKey: ZRWUTVCAZFTFMI-FZDSCIHPSA-N
• XLogP: 8.56
• TPSA: 71.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.01
LogP ≤ 5	8.56
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-[2-(1-adamantyl)ethyl]-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-[2-(1-adamantyl)ethyl]-5-[4-[(4S)-4-(cyclohexylmethyl)-2-imino-3-[2-(4-phenylphenyl)ethyl]imidazolidin-1-yl]butyl]-4,5-dihydroimidazol-2-amine (CID 118735444) is (5S)-1-[2-(1-adamantyl)ethyl]-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-[2-(1-adamantyl)ethyl]-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-[2-(1-adamantyl)ethyl]-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)N2CCC23CC4CC(CC(C4)C2)C3)C[C@H](CC2CCCCC2)N1CCc1ccc(-c2ccccc2)cc1.

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

The InChIKey is ZRWUTVCAZFTFMI-FZDSCIHPSA-N. The full InChI is InChI=1S/C43H62N6/c44-41-46-30-39(48(41)22-19-43-27-34-23-35(28-43)25-36(24-34)29-43)13-7-8-20-47-31-40(26-33-9-3-1-4-10-33)49(42(47)45)21-18-32-14-16-38(17-15-32)37-11-5-2-6-12-37/h2,5-6,11-12,14-17,33-36,39-40,45H,1,3-4,7-10,13,18-31H2,(H2,44,46)/b45-42-/t34?,35?,36?,39-,40-,43?/m0/s1.

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

(5S)-1-[2-(1-adamantyl)ethyl]-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 663.01 g/mol, XLogP of 8.56, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-1-[2-(1-adamantyl)ethyl]-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 118735444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).