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

C38H58N6 — CID 118735428

IUPAC(5S)-5-[4-[(4S)-4-butyl-2-imino-3-[2-(4-phenylphenyl)ethyl]imidazolidin-1-yl]butyl]-1-(4-cyclohexylbutyl)-4,5-dihydroimidazol-2-amine
SMILES[H]/N=C1\N(CCCC[C@H]2CN=C(N)N2CCCCC2CCCCC2)C[C@H](CCCC)N1CCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C38H58N6/c1-2-3-19-36-30-42(38(40)44(36)28-25-32-21-23-34(24-22-32)33-17-8-5-9-18-33)26-12-11-20-35-29-41-37(39)43(35)27-13-10-16-31-14-6-4-7-15-31/h5,8-9,17-18,21-24,31,35-36,40H,2-4,6-7,10-16,19-20,25-30H2,1H3,(H2,39,41)/b40-38+/t35-,36-/m0/s1
InChIKeyHHKMHEZWVRZUHN-LYEPYAPCSA-N
MW598.92 g/mol
LogP7.93
Rot. Bonds17

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

(5S)-5-[4-[(4S)-4-butyl-2-imino-3-[2-(4-phenylphenyl)ethyl]imidazolidin-1-yl]butyl]-1-(4-cyclohexylbutyl)-4,5-dihydroimidazol-2-amine (PubChem CID 118735428) has the molecular formula C38H58N6 and a molecular weight of 598.92 g/mol. Its IUPAC name is (5S)-5-[4-[(4S)-4-butyl-2-imino-3-[2-(4-phenylphenyl)ethyl]imidazolidin-1-yl]butyl]-1-(4-cyclohexylbutyl)-4,5-dihydroimidazol-2-amine.

Molecular Properties

Compound Name(5S)-5-[4-[(4S)-4-butyl-2-imino-3-[2-(4-phenylphenyl)ethyl]imidazolidin-1-yl]butyl]-1-(4-cyclohexylbutyl)-4,5-dihydroimidazol-2-amine
PubChem CID118735428
Molecular FormulaC38H58N6
Molecular Weight598.92 g/mol
Exact Mass598.47
IUPAC Name(5S)-5-[4-[(4S)-4-butyl-2-imino-3-[2-(4-phenylphenyl)ethyl]imidazolidin-1-yl]butyl]-1-(4-cyclohexylbutyl)-4,5-dihydroimidazol-2-amine
SMILES[H]/N=C1\N(CCCC[C@H]2CN=C(N)N2CCCCC2CCCCC2)C[C@H](CCCC)N1CCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C38H58N6/c1-2-3-19-36-30-42(38(40)44(36)28-25-32-21-23-34(24-22-32)33-17-8-5-9-18-33)26-12-11-20-35-29-41-37(39)43(35)27-13-10-16-31-14-6-4-7-15-31/h5,8-9,17-18,21-24,31,35-36,40H,2-4,6-7,10-16,19-20,25-30H2,1H3,(H2,39,41)/b40-38+/t35-,36-/m0/s1
InChIKeyHHKMHEZWVRZUHN-LYEPYAPCSA-N
XLogP7.93
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.92
LogP ≤ 57.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[4-[(4S)-4-butyl-2-imino-3-[2-(4-phenylphenyl)ethyl]imidazolidin-1-yl]butyl]-1-(4-cyclohexylbutyl)-4,5-dihydroimidazol-2-amine?
The IUPAC name of (5S)-5-[4-[(4S)-4-butyl-2-imino-3-[2-(4-phenylphenyl)ethyl]imidazolidin-1-yl]butyl]-1-(4-cyclohexylbutyl)-4,5-dihydroimidazol-2-amine (CID 118735428) is (5S)-5-[4-[(4S)-4-butyl-2-imino-3-[2-(4-phenylphenyl)ethyl]imidazolidin-1-yl]butyl]-1-(4-cyclohexylbutyl)-4,5-dihydroimidazol-2-amine.
What is the SMILES notation for (5S)-5-[4-[(4S)-4-butyl-2-imino-3-[2-(4-phenylphenyl)ethyl]imidazolidin-1-yl]butyl]-1-(4-cyclohexylbutyl)-4,5-dihydroimidazol-2-amine?
The canonical SMILES for (5S)-5-[4-[(4S)-4-butyl-2-imino-3-[2-(4-phenylphenyl)ethyl]imidazolidin-1-yl]butyl]-1-(4-cyclohexylbutyl)-4,5-dihydroimidazol-2-amine is [H]/N=C1\N(CCCC[C@H]2CN=C(N)N2CCCCC2CCCCC2)C[C@H](CCCC)N1CCc1ccc(-c2ccccc2)cc1.
What is the InChIKey of (5S)-5-[4-[(4S)-4-butyl-2-imino-3-[2-(4-phenylphenyl)ethyl]imidazolidin-1-yl]butyl]-1-(4-cyclohexylbutyl)-4,5-dihydroimidazol-2-amine?
The InChIKey is HHKMHEZWVRZUHN-LYEPYAPCSA-N. The full InChI is InChI=1S/C38H58N6/c1-2-3-19-36-30-42(38(40)44(36)28-25-32-21-23-34(24-22-32)33-17-8-5-9-18-33)26-12-11-20-35-29-41-37(39)43(35)27-13-10-16-31-14-6-4-7-15-31/h5,8-9,17-18,21-24,31,35-36,40H,2-4,6-7,10-16,19-20,25-30H2,1H3,(H2,39,41)/b40-38+/t35-,36-/m0/s1.
What are the key properties of (5S)-5-[4-[(4S)-4-butyl-2-imino-3-[2-(4-phenylphenyl)ethyl]imidazolidin-1-yl]butyl]-1-(4-cyclohexylbutyl)-4,5-dihydroimidazol-2-amine?
(5S)-5-[4-[(4S)-4-butyl-2-imino-3-[2-(4-phenylphenyl)ethyl]imidazolidin-1-yl]butyl]-1-(4-cyclohexylbutyl)-4,5-dihydroimidazol-2-amine has a molecular weight of 598.92 g/mol, XLogP of 7.93, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[4-[(4S)-4-butyl-2-imino-3-[2-(4-phenylphenyl)ethyl]imidazolidin-1-yl]butyl]-1-(4-cyclohexylbutyl)-4,5-dihydroimidazol-2-amine is sourced from PubChem (CID 118735428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).