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

C40H58N6 — CID 118735437

IUPAC(5S)-1-[2-(1-adamantyl)ethyl]-5-[4-[(4S)-4-butyl-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](CCCC)N1CCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C40H58N6/c1-2-3-11-37-29-44(39(42)46(37)20-17-30-13-15-35(16-14-30)34-9-5-4-6-10-34)19-8-7-12-36-28-43-38(41)45(36)21-18-40-25-31-22-32(26-40)24-33(23-31)27-40/h4-6,9-10,13-16,31-33,36-37,42H,2-3,7-8,11-12,17-29H2,1H3,(H2,41,43)/b42-39-/t31?,32?,33?,36-,37-,40?/m0/s1
InChIKeyLYQFDXNPWSMZCS-BBPWPOIVSA-N
MW622.95 g/mol
LogP7.78
Rot. Bonds15

About (5S)-1-[2-(1-adamantyl)ethyl]-5-[4-[(4S)-4-butyl-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-butyl-2-imino-3-[2-(4-phenylphenyl)ethyl]imidazolidin-1-yl]butyl]-4,5-dihydroimidazol-2-amine (PubChem CID 118735437) has the molecular formula C40H58N6 and a molecular weight of 622.95 g/mol. Its IUPAC name is (5S)-1-[2-(1-adamantyl)ethyl]-5-[4-[(4S)-4-butyl-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-butyl-2-imino-3-[2-(4-phenylphenyl)ethyl]imidazolidin-1-yl]butyl]-4,5-dihydroimidazol-2-amine
PubChem CID118735437
Molecular FormulaC40H58N6
Molecular Weight622.95 g/mol
Exact Mass622.47
IUPAC Name(5S)-1-[2-(1-adamantyl)ethyl]-5-[4-[(4S)-4-butyl-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](CCCC)N1CCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C40H58N6/c1-2-3-11-37-29-44(39(42)46(37)20-17-30-13-15-35(16-14-30)34-9-5-4-6-10-34)19-8-7-12-36-28-43-38(41)45(36)21-18-40-25-31-22-32(26-40)24-33(23-31)27-40/h4-6,9-10,13-16,31-33,36-37,42H,2-3,7-8,11-12,17-29H2,1H3,(H2,41,43)/b42-39-/t31?,32?,33?,36-,37-,40?/m0/s1
InChIKeyLYQFDXNPWSMZCS-BBPWPOIVSA-N
XLogP7.78
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.95
LogP ≤ 57.78
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)-1-[2-(1-adamantyl)ethyl]-5-[4-[(4S)-4-butyl-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-butyl-2-imino-3-[2-(4-phenylphenyl)ethyl]imidazolidin-1-yl]butyl]-4,5-dihydroimidazol-2-amine (CID 118735437) is (5S)-1-[2-(1-adamantyl)ethyl]-5-[4-[(4S)-4-butyl-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-butyl-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-butyl-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](CCCC)N1CCc1ccc(-c2ccccc2)cc1.
What is the InChIKey of (5S)-1-[2-(1-adamantyl)ethyl]-5-[4-[(4S)-4-butyl-2-imino-3-[2-(4-phenylphenyl)ethyl]imidazolidin-1-yl]butyl]-4,5-dihydroimidazol-2-amine?
The InChIKey is LYQFDXNPWSMZCS-BBPWPOIVSA-N. The full InChI is InChI=1S/C40H58N6/c1-2-3-11-37-29-44(39(42)46(37)20-17-30-13-15-35(16-14-30)34-9-5-4-6-10-34)19-8-7-12-36-28-43-38(41)45(36)21-18-40-25-31-22-32(26-40)24-33(23-31)27-40/h4-6,9-10,13-16,31-33,36-37,42H,2-3,7-8,11-12,17-29H2,1H3,(H2,41,43)/b42-39-/t31?,32?,33?,36-,37-,40?/m0/s1.
What are the key properties of (5S)-1-[2-(1-adamantyl)ethyl]-5-[4-[(4S)-4-butyl-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-butyl-2-imino-3-[2-(4-phenylphenyl)ethyl]imidazolidin-1-yl]butyl]-4,5-dihydroimidazol-2-amine has a molecular weight of 622.95 g/mol, XLogP of 7.78, 15 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-butyl-2-imino-3-[2-(4-phenylphenyl)ethyl]imidazolidin-1-yl]butyl]-4,5-dihydroimidazol-2-amine is sourced from PubChem (CID 118735437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).