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

C45H58N6 — CID 118735431

IUPAC(5S)-1-(4-cyclohexylbutyl)-5-[4-[(4R)-2-imino-4-(naphthalen-1-ylmethyl)-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](Cc2cccc3ccccc23)N1CCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C45H58N6/c46-44-48-33-41(50(44)30-12-9-16-35-14-3-1-4-15-35)22-10-11-29-49-34-42(32-40-21-13-20-39-19-7-8-23-43(39)40)51(45(49)47)31-28-36-24-26-38(27-25-36)37-17-5-2-6-18-37/h2,5-8,13,17-21,23-27,35,41-42,47H,1,3-4,9-12,14-16,22,28-34H2,(H2,46,48)/b47-45+/t41-,42+/m0/s1
InChIKeyVTZKFKAJLSNKNU-MMYBHDGUSA-N
MW683.00 g/mol
LogP9.13
Rot. Bonds16

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

(5S)-1-(4-cyclohexylbutyl)-5-[4-[(4R)-2-imino-4-(naphthalen-1-ylmethyl)-3-[2-(4-phenylphenyl)ethyl]imidazolidin-1-yl]butyl]-4,5-dihydroimidazol-2-amine (PubChem CID 118735431) has the molecular formula C45H58N6 and a molecular weight of 683.00 g/mol. Its IUPAC name is (5S)-1-(4-cyclohexylbutyl)-5-[4-[(4R)-2-imino-4-(naphthalen-1-ylmethyl)-3-[2-(4-phenylphenyl)ethyl]imidazolidin-1-yl]butyl]-4,5-dihydroimidazol-2-amine.

Molecular Properties

Compound Name(5S)-1-(4-cyclohexylbutyl)-5-[4-[(4R)-2-imino-4-(naphthalen-1-ylmethyl)-3-[2-(4-phenylphenyl)ethyl]imidazolidin-1-yl]butyl]-4,5-dihydroimidazol-2-amine
PubChem CID118735431
Molecular FormulaC45H58N6
Molecular Weight683.00 g/mol
Exact Mass682.47
IUPAC Name(5S)-1-(4-cyclohexylbutyl)-5-[4-[(4R)-2-imino-4-(naphthalen-1-ylmethyl)-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](Cc2cccc3ccccc23)N1CCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C45H58N6/c46-44-48-33-41(50(44)30-12-9-16-35-14-3-1-4-15-35)22-10-11-29-49-34-42(32-40-21-13-20-39-19-7-8-23-43(39)40)51(45(49)47)31-28-36-24-26-38(27-25-36)37-17-5-2-6-18-37/h2,5-8,13,17-21,23-27,35,41-42,47H,1,3-4,9-12,14-16,22,28-34H2,(H2,46,48)/b47-45+/t41-,42+/m0/s1
InChIKeyVTZKFKAJLSNKNU-MMYBHDGUSA-N
XLogP9.13
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.00
LogP ≤ 59.13
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'}

Analyze (5S)-1-(4-cyclohexylbutyl)-5-[4-[(4R)-2-imino-4-(naphthalen-1-ylmethyl)-3-[2-(4-phenylphenyl)ethyl]imidazolidin-1-yl]butyl]-4,5-dihydroimidazol-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5S)-1-(4-cyclohexylbutyl)-5-[4-[(4R)-2-imino-4-(naphthalen-1-ylmethyl)-3-[2-(4-phenylphenyl)ethyl]imidazolidin-1-yl]butyl]-4,5-dihydroimidazol-2-amine?
The IUPAC name of (5S)-1-(4-cyclohexylbutyl)-5-[4-[(4R)-2-imino-4-(naphthalen-1-ylmethyl)-3-[2-(4-phenylphenyl)ethyl]imidazolidin-1-yl]butyl]-4,5-dihydroimidazol-2-amine (CID 118735431) is (5S)-1-(4-cyclohexylbutyl)-5-[4-[(4R)-2-imino-4-(naphthalen-1-ylmethyl)-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-[(4R)-2-imino-4-(naphthalen-1-ylmethyl)-3-[2-(4-phenylphenyl)ethyl]imidazolidin-1-yl]butyl]-4,5-dihydroimidazol-2-amine?
The canonical SMILES for (5S)-1-(4-cyclohexylbutyl)-5-[4-[(4R)-2-imino-4-(naphthalen-1-ylmethyl)-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](Cc2cccc3ccccc23)N1CCc1ccc(-c2ccccc2)cc1.
What is the InChIKey of (5S)-1-(4-cyclohexylbutyl)-5-[4-[(4R)-2-imino-4-(naphthalen-1-ylmethyl)-3-[2-(4-phenylphenyl)ethyl]imidazolidin-1-yl]butyl]-4,5-dihydroimidazol-2-amine?
The InChIKey is VTZKFKAJLSNKNU-MMYBHDGUSA-N. The full InChI is InChI=1S/C45H58N6/c46-44-48-33-41(50(44)30-12-9-16-35-14-3-1-4-15-35)22-10-11-29-49-34-42(32-40-21-13-20-39-19-7-8-23-43(39)40)51(45(49)47)31-28-36-24-26-38(27-25-36)37-17-5-2-6-18-37/h2,5-8,13,17-21,23-27,35,41-42,47H,1,3-4,9-12,14-16,22,28-34H2,(H2,46,48)/b47-45+/t41-,42+/m0/s1.
What are the key properties of (5S)-1-(4-cyclohexylbutyl)-5-[4-[(4R)-2-imino-4-(naphthalen-1-ylmethyl)-3-[2-(4-phenylphenyl)ethyl]imidazolidin-1-yl]butyl]-4,5-dihydroimidazol-2-amine?
(5S)-1-(4-cyclohexylbutyl)-5-[4-[(4R)-2-imino-4-(naphthalen-1-ylmethyl)-3-[2-(4-phenylphenyl)ethyl]imidazolidin-1-yl]butyl]-4,5-dihydroimidazol-2-amine has a molecular weight of 683.00 g/mol, XLogP of 9.13, 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-[(4R)-2-imino-4-(naphthalen-1-ylmethyl)-3-[2-(4-phenylphenyl)ethyl]imidazolidin-1-yl]butyl]-4,5-dihydroimidazol-2-amine is sourced from PubChem (CID 118735431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).