(5S)-5-[4-[(4S)-2-amino-4-[(2S)-butan-2-yl]-4,5-dihydroimidazol-1-yl]butyl]-1-[(4-methylcyclohexyl)methyl]-4,5-dihydroimidazol-2-amine

C22H42N6 — CID 118735466

IUPAC(5S)-5-[4-[(4S)-2-amino-4-[(2S)-butan-2-yl]-4,5-dihydroimidazol-1-yl]butyl]-1-[(4-methylcyclohexyl)methyl]-4,5-dihydroimidazol-2-amine
SMILESCC[C@H](C)[C@H]1CN(CCCC[C@H]2CN=C(N)N2CC2CCC(C)CC2)C(N)=N1
InChIInChI=1S/C22H42N6/c1-4-17(3)20-15-27(22(24)26-20)12-6-5-7-19-13-25-21(23)28(19)14-18-10-8-16(2)9-11-18/h16-20H,4-15H2,1-3H3,(H2,23,25)(H2,24,26)/t16?,17-,18?,19-,20+/m0/s1
InChIKeyMKMOTATUMACDOS-KPZODNFCSA-N
MW390.62 g/mol
LogP3.03
Rot. Bonds9

About (5S)-5-[4-[(4S)-2-amino-4-[(2S)-butan-2-yl]-4,5-dihydroimidazol-1-yl]butyl]-1-[(4-methylcyclohexyl)methyl]-4,5-dihydroimidazol-2-amine

(5S)-5-[4-[(4S)-2-amino-4-[(2S)-butan-2-yl]-4,5-dihydroimidazol-1-yl]butyl]-1-[(4-methylcyclohexyl)methyl]-4,5-dihydroimidazol-2-amine (PubChem CID 118735466) has the molecular formula C22H42N6 and a molecular weight of 390.62 g/mol. Its IUPAC name is (5S)-5-[4-[(4S)-2-amino-4-[(2S)-butan-2-yl]-4,5-dihydroimidazol-1-yl]butyl]-1-[(4-methylcyclohexyl)methyl]-4,5-dihydroimidazol-2-amine.

Molecular Properties

Compound Name(5S)-5-[4-[(4S)-2-amino-4-[(2S)-butan-2-yl]-4,5-dihydroimidazol-1-yl]butyl]-1-[(4-methylcyclohexyl)methyl]-4,5-dihydroimidazol-2-amine
PubChem CID118735466
Molecular FormulaC22H42N6
Molecular Weight390.62 g/mol
Exact Mass390.35
IUPAC Name(5S)-5-[4-[(4S)-2-amino-4-[(2S)-butan-2-yl]-4,5-dihydroimidazol-1-yl]butyl]-1-[(4-methylcyclohexyl)methyl]-4,5-dihydroimidazol-2-amine
SMILESCC[C@H](C)[C@H]1CN(CCCC[C@H]2CN=C(N)N2CC2CCC(C)CC2)C(N)=N1
InChIInChI=1S/C22H42N6/c1-4-17(3)20-15-27(22(24)26-20)12-6-5-7-19-13-25-21(23)28(19)14-18-10-8-16(2)9-11-18/h16-20H,4-15H2,1-3H3,(H2,23,25)(H2,24,26)/t16?,17-,18?,19-,20+/m0/s1
InChIKeyMKMOTATUMACDOS-KPZODNFCSA-N
XLogP3.03
TPSA83.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.62
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (5S)-5-[4-[(4S)-2-amino-4-[(2S)-butan-2-yl]-4,5-dihydroimidazol-1-yl]butyl]-1-[(4-methylcyclohexyl)methyl]-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)-5-[4-[(4S)-2-amino-4-[(2S)-butan-2-yl]-4,5-dihydroimidazol-1-yl]butyl]-1-[(4-methylcyclohexyl)methyl]-4,5-dihydroimidazol-2-amine?
The IUPAC name of (5S)-5-[4-[(4S)-2-amino-4-[(2S)-butan-2-yl]-4,5-dihydroimidazol-1-yl]butyl]-1-[(4-methylcyclohexyl)methyl]-4,5-dihydroimidazol-2-amine (CID 118735466) is (5S)-5-[4-[(4S)-2-amino-4-[(2S)-butan-2-yl]-4,5-dihydroimidazol-1-yl]butyl]-1-[(4-methylcyclohexyl)methyl]-4,5-dihydroimidazol-2-amine.
What is the SMILES notation for (5S)-5-[4-[(4S)-2-amino-4-[(2S)-butan-2-yl]-4,5-dihydroimidazol-1-yl]butyl]-1-[(4-methylcyclohexyl)methyl]-4,5-dihydroimidazol-2-amine?
The canonical SMILES for (5S)-5-[4-[(4S)-2-amino-4-[(2S)-butan-2-yl]-4,5-dihydroimidazol-1-yl]butyl]-1-[(4-methylcyclohexyl)methyl]-4,5-dihydroimidazol-2-amine is CC[C@H](C)[C@H]1CN(CCCC[C@H]2CN=C(N)N2CC2CCC(C)CC2)C(N)=N1.
What is the InChIKey of (5S)-5-[4-[(4S)-2-amino-4-[(2S)-butan-2-yl]-4,5-dihydroimidazol-1-yl]butyl]-1-[(4-methylcyclohexyl)methyl]-4,5-dihydroimidazol-2-amine?
The InChIKey is MKMOTATUMACDOS-KPZODNFCSA-N. The full InChI is InChI=1S/C22H42N6/c1-4-17(3)20-15-27(22(24)26-20)12-6-5-7-19-13-25-21(23)28(19)14-18-10-8-16(2)9-11-18/h16-20H,4-15H2,1-3H3,(H2,23,25)(H2,24,26)/t16?,17-,18?,19-,20+/m0/s1.
What are the key properties of (5S)-5-[4-[(4S)-2-amino-4-[(2S)-butan-2-yl]-4,5-dihydroimidazol-1-yl]butyl]-1-[(4-methylcyclohexyl)methyl]-4,5-dihydroimidazol-2-amine?
(5S)-5-[4-[(4S)-2-amino-4-[(2S)-butan-2-yl]-4,5-dihydroimidazol-1-yl]butyl]-1-[(4-methylcyclohexyl)methyl]-4,5-dihydroimidazol-2-amine has a molecular weight of 390.62 g/mol, XLogP of 3.03, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[4-[(4S)-2-amino-4-[(2S)-butan-2-yl]-4,5-dihydroimidazol-1-yl]butyl]-1-[(4-methylcyclohexyl)methyl]-4,5-dihydroimidazol-2-amine is sourced from PubChem (CID 118735466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).