(5S)-5-[4-[(4R)-3-[(4-tert-butylcyclohexyl)methyl]-4-cyclohexyl-2-iminoimidazolidin-1-yl]butyl]-1-[2-(3-fluorophenyl)ethyl]-4,5-dihydroimidazol-2-amine

C35H57FN6 — CID 102360111

IUPAC(5S)-5-[4-[(4R)-3-[(4-tert-butylcyclohexyl)methyl]-4-cyclohexyl-2-iminoimidazolidin-1-yl]butyl]-1-[2-(3-fluorophenyl)ethyl]-4,5-dihydroimidazol-2-amine
SMILES[H]/N=C1\N(CCCC[C@H]2CN=C(N)N2CCc2cccc(F)c2)C[C@@H](C2CCCCC2)N1CC1CCC(C(C)(C)C)CC1
InChIInChI=1S/C35H57FN6/c1-35(2,3)29-17-15-27(16-18-29)24-42-32(28-11-5-4-6-12-28)25-40(34(42)38)20-8-7-14-31-23-39-33(37)41(31)21-19-26-10-9-13-30(36)22-26/h9-10,13,22,27-29,31-32,38H,4-8,11-12,14-21,23-25H2,1-3H3,(H2,37,39)/b38-34+/t27?,29?,31-,32-/m0/s1
InChIKeyROHQFPDDDIUKDM-RHOWHNJMSA-N
MW580.88 g/mol
LogP6.89
Rot. Bonds11

About (5S)-5-[4-[(4R)-3-[(4-tert-butylcyclohexyl)methyl]-4-cyclohexyl-2-iminoimidazolidin-1-yl]butyl]-1-[2-(3-fluorophenyl)ethyl]-4,5-dihydroimidazol-2-amine

(5S)-5-[4-[(4R)-3-[(4-tert-butylcyclohexyl)methyl]-4-cyclohexyl-2-iminoimidazolidin-1-yl]butyl]-1-[2-(3-fluorophenyl)ethyl]-4,5-dihydroimidazol-2-amine (PubChem CID 102360111) has the molecular formula C35H57FN6 and a molecular weight of 580.88 g/mol. Its IUPAC name is (5S)-5-[4-[(4R)-3-[(4-tert-butylcyclohexyl)methyl]-4-cyclohexyl-2-iminoimidazolidin-1-yl]butyl]-1-[2-(3-fluorophenyl)ethyl]-4,5-dihydroimidazol-2-amine.

Molecular Properties

Compound Name(5S)-5-[4-[(4R)-3-[(4-tert-butylcyclohexyl)methyl]-4-cyclohexyl-2-iminoimidazolidin-1-yl]butyl]-1-[2-(3-fluorophenyl)ethyl]-4,5-dihydroimidazol-2-amine
PubChem CID102360111
Molecular FormulaC35H57FN6
Molecular Weight580.88 g/mol
Exact Mass580.46
IUPAC Name(5S)-5-[4-[(4R)-3-[(4-tert-butylcyclohexyl)methyl]-4-cyclohexyl-2-iminoimidazolidin-1-yl]butyl]-1-[2-(3-fluorophenyl)ethyl]-4,5-dihydroimidazol-2-amine
SMILES[H]/N=C1\N(CCCC[C@H]2CN=C(N)N2CCc2cccc(F)c2)C[C@@H](C2CCCCC2)N1CC1CCC(C(C)(C)C)CC1
InChIInChI=1S/C35H57FN6/c1-35(2,3)29-17-15-27(16-18-29)24-42-32(28-11-5-4-6-12-28)25-40(34(42)38)20-8-7-14-31-23-39-33(37)41(31)21-19-26-10-9-13-30(36)22-26/h9-10,13,22,27-29,31-32,38H,4-8,11-12,14-21,23-25H2,1-3H3,(H2,37,39)/b38-34+/t27?,29?,31-,32-/m0/s1
InChIKeyROHQFPDDDIUKDM-RHOWHNJMSA-N
XLogP6.89
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.88
LogP ≤ 56.89
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)-5-[4-[(4R)-3-[(4-tert-butylcyclohexyl)methyl]-4-cyclohexyl-2-iminoimidazolidin-1-yl]butyl]-1-[2-(3-fluorophenyl)ethyl]-4,5-dihydroimidazol-2-amine with MolForge

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Related Compounds

(5S)-5-[4-[(4R)-3-(2-cyclohexylethyl)-2-imino-4-(naphthalen-1-ylmethyl)imidazolidin-1-yl]butyl]-1-[2-[3-(trifluoromethyl)phenyl]ethyl]-4,5-dihydroimidazol-2-amine
CID 126653462
1-heptyl-5-[4-[2-imino-3-[2-(3-methylphenyl)ethyl]-4-propylimidazolidin-1-yl]butyl]-4,5-dihydroimidazol-2-amine
CID 123613214
(5S)-5-benzyl-1-(4-cyclohexylbutyl)-4,5-dihydroimidazol-2-amine
CID 16682572
(5R)-1-[[(2S)-1-[(1R)-1-[(4R)-3-[(4-tert-butylcyclohexyl)methyl]-2-imino-4-propan-2-ylimidazolidin-1-yl]-2-phenylethyl]pyrrolidin-2-yl]methyl]-5-propan-2-yl-4,5-dihydroimidazol-2-amine
CID 164612768
1-(3-cyclopentylpropyl)-3-fluorobenzene
CID 118922459
1-fluoro-3-[4-(4-methylcyclohexyl)butyl]benzene
CID 54167085
1-[4-[(2R)-1-(cyclohexylmethyl)-5,6-dioxopiperazin-2-yl]butyl]-4-(2-phenylethyl)piperazine-2,3-dione
CID 53301782
6-(4-aminobutyl)-1-[2-(3-fluorophenyl)ethyl]piperazine-2,3-dione
CID 73319651
N-ethyl-N-[[1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]-2-imidazol-1-ylacetamide
CID 45228521
(4S)-1-[4-[(4S)-3-(4-cyclohexylbutyl)-2-iminoimidazolidin-4-yl]butyl]-4-(cyclohexylmethyl)-3-heptylimidazolidin-2-imine;sulfane
CID 176535556
1-[2-(3-bromophenyl)ethyl]-5-methyl-4,5-dihydroimidazol-2-amine
CID 135387196
(2R)-N-[[1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]methyl]-N,1-dimethylpiperidine-2-carboxamide
CID 42403620

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[4-[(4R)-3-[(4-tert-butylcyclohexyl)methyl]-4-cyclohexyl-2-iminoimidazolidin-1-yl]butyl]-1-[2-(3-fluorophenyl)ethyl]-4,5-dihydroimidazol-2-amine?
The IUPAC name of (5S)-5-[4-[(4R)-3-[(4-tert-butylcyclohexyl)methyl]-4-cyclohexyl-2-iminoimidazolidin-1-yl]butyl]-1-[2-(3-fluorophenyl)ethyl]-4,5-dihydroimidazol-2-amine (CID 102360111) is (5S)-5-[4-[(4R)-3-[(4-tert-butylcyclohexyl)methyl]-4-cyclohexyl-2-iminoimidazolidin-1-yl]butyl]-1-[2-(3-fluorophenyl)ethyl]-4,5-dihydroimidazol-2-amine.
What is the SMILES notation for (5S)-5-[4-[(4R)-3-[(4-tert-butylcyclohexyl)methyl]-4-cyclohexyl-2-iminoimidazolidin-1-yl]butyl]-1-[2-(3-fluorophenyl)ethyl]-4,5-dihydroimidazol-2-amine?
The canonical SMILES for (5S)-5-[4-[(4R)-3-[(4-tert-butylcyclohexyl)methyl]-4-cyclohexyl-2-iminoimidazolidin-1-yl]butyl]-1-[2-(3-fluorophenyl)ethyl]-4,5-dihydroimidazol-2-amine is [H]/N=C1\N(CCCC[C@H]2CN=C(N)N2CCc2cccc(F)c2)C[C@@H](C2CCCCC2)N1CC1CCC(C(C)(C)C)CC1.
What is the InChIKey of (5S)-5-[4-[(4R)-3-[(4-tert-butylcyclohexyl)methyl]-4-cyclohexyl-2-iminoimidazolidin-1-yl]butyl]-1-[2-(3-fluorophenyl)ethyl]-4,5-dihydroimidazol-2-amine?
The InChIKey is ROHQFPDDDIUKDM-RHOWHNJMSA-N. The full InChI is InChI=1S/C35H57FN6/c1-35(2,3)29-17-15-27(16-18-29)24-42-32(28-11-5-4-6-12-28)25-40(34(42)38)20-8-7-14-31-23-39-33(37)41(31)21-19-26-10-9-13-30(36)22-26/h9-10,13,22,27-29,31-32,38H,4-8,11-12,14-21,23-25H2,1-3H3,(H2,37,39)/b38-34+/t27?,29?,31-,32-/m0/s1.
What are the key properties of (5S)-5-[4-[(4R)-3-[(4-tert-butylcyclohexyl)methyl]-4-cyclohexyl-2-iminoimidazolidin-1-yl]butyl]-1-[2-(3-fluorophenyl)ethyl]-4,5-dihydroimidazol-2-amine?
(5S)-5-[4-[(4R)-3-[(4-tert-butylcyclohexyl)methyl]-4-cyclohexyl-2-iminoimidazolidin-1-yl]butyl]-1-[2-(3-fluorophenyl)ethyl]-4,5-dihydroimidazol-2-amine has a molecular weight of 580.88 g/mol, XLogP of 6.89, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[4-[(4R)-3-[(4-tert-butylcyclohexyl)methyl]-4-cyclohexyl-2-iminoimidazolidin-1-yl]butyl]-1-[2-(3-fluorophenyl)ethyl]-4,5-dihydroimidazol-2-amine is sourced from PubChem (CID 102360111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).