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

C21H40N6 — CID 126653466

IUPAC(5S)-5-[4-[(4S)-2-amino-4-butan-2-yl-4,5-dihydroimidazol-1-yl]butyl]-1-(cyclohexylmethyl)-4,5-dihydroimidazol-2-amine
SMILESCCC(C)[C@H]1CN(CCCC[C@H]2CN=C(N)N2CC2CCCCC2)C(N)=N1
InChIInChI=1S/C21H40N6/c1-3-16(2)19-15-26(21(23)25-19)12-8-7-11-18-13-24-20(22)27(18)14-17-9-5-4-6-10-17/h16-19H,3-15H2,1-2H3,(H2,22,24)(H2,23,25)/t16?,18-,19+/m0/s1
InChIKeyRIMRTOAWEWEDHS-NGFYBIIMSA-N
MW376.59 g/mol
LogP2.78
Rot. Bonds9

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

(5S)-5-[4-[(4S)-2-amino-4-butan-2-yl-4,5-dihydroimidazol-1-yl]butyl]-1-(cyclohexylmethyl)-4,5-dihydroimidazol-2-amine (PubChem CID 126653466) has the molecular formula C21H40N6 and a molecular weight of 376.59 g/mol. Its IUPAC name is (5S)-5-[4-[(4S)-2-amino-4-butan-2-yl-4,5-dihydroimidazol-1-yl]butyl]-1-(cyclohexylmethyl)-4,5-dihydroimidazol-2-amine.

Molecular Properties

Compound Name(5S)-5-[4-[(4S)-2-amino-4-butan-2-yl-4,5-dihydroimidazol-1-yl]butyl]-1-(cyclohexylmethyl)-4,5-dihydroimidazol-2-amine
PubChem CID126653466
Molecular FormulaC21H40N6
Molecular Weight376.59 g/mol
Exact Mass376.33
IUPAC Name(5S)-5-[4-[(4S)-2-amino-4-butan-2-yl-4,5-dihydroimidazol-1-yl]butyl]-1-(cyclohexylmethyl)-4,5-dihydroimidazol-2-amine
SMILESCCC(C)[C@H]1CN(CCCC[C@H]2CN=C(N)N2CC2CCCCC2)C(N)=N1
InChIInChI=1S/C21H40N6/c1-3-16(2)19-15-26(21(23)25-19)12-8-7-11-18-13-24-20(22)27(18)14-17-9-5-4-6-10-17/h16-19H,3-15H2,1-2H3,(H2,22,24)(H2,23,25)/t16?,18-,19+/m0/s1
InChIKeyRIMRTOAWEWEDHS-NGFYBIIMSA-N
XLogP2.78
TPSA83.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.59
LogP ≤ 52.78
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-butan-2-yl-4,5-dihydroimidazol-1-yl]butyl]-1-(cyclohexylmethyl)-4,5-dihydroimidazol-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[4-[(4S)-2-amino-4-butan-2-yl-4,5-dihydroimidazol-1-yl]butyl]-1-(cyclohexylmethyl)-4,5-dihydroimidazol-2-amine?
The IUPAC name of (5S)-5-[4-[(4S)-2-amino-4-butan-2-yl-4,5-dihydroimidazol-1-yl]butyl]-1-(cyclohexylmethyl)-4,5-dihydroimidazol-2-amine (CID 126653466) is (5S)-5-[4-[(4S)-2-amino-4-butan-2-yl-4,5-dihydroimidazol-1-yl]butyl]-1-(cyclohexylmethyl)-4,5-dihydroimidazol-2-amine.
What is the SMILES notation for (5S)-5-[4-[(4S)-2-amino-4-butan-2-yl-4,5-dihydroimidazol-1-yl]butyl]-1-(cyclohexylmethyl)-4,5-dihydroimidazol-2-amine?
The canonical SMILES for (5S)-5-[4-[(4S)-2-amino-4-butan-2-yl-4,5-dihydroimidazol-1-yl]butyl]-1-(cyclohexylmethyl)-4,5-dihydroimidazol-2-amine is CCC(C)[C@H]1CN(CCCC[C@H]2CN=C(N)N2CC2CCCCC2)C(N)=N1.
What is the InChIKey of (5S)-5-[4-[(4S)-2-amino-4-butan-2-yl-4,5-dihydroimidazol-1-yl]butyl]-1-(cyclohexylmethyl)-4,5-dihydroimidazol-2-amine?
The InChIKey is RIMRTOAWEWEDHS-NGFYBIIMSA-N. The full InChI is InChI=1S/C21H40N6/c1-3-16(2)19-15-26(21(23)25-19)12-8-7-11-18-13-24-20(22)27(18)14-17-9-5-4-6-10-17/h16-19H,3-15H2,1-2H3,(H2,22,24)(H2,23,25)/t16?,18-,19+/m0/s1.
What are the key properties of (5S)-5-[4-[(4S)-2-amino-4-butan-2-yl-4,5-dihydroimidazol-1-yl]butyl]-1-(cyclohexylmethyl)-4,5-dihydroimidazol-2-amine?
(5S)-5-[4-[(4S)-2-amino-4-butan-2-yl-4,5-dihydroimidazol-1-yl]butyl]-1-(cyclohexylmethyl)-4,5-dihydroimidazol-2-amine has a molecular weight of 376.59 g/mol, XLogP of 2.78, 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-butan-2-yl-4,5-dihydroimidazol-1-yl]butyl]-1-(cyclohexylmethyl)-4,5-dihydroimidazol-2-amine is sourced from PubChem (CID 126653466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).