(5S)-2-amino-5-(2-cyclohexylethyl)-3-methyl-5-[[(3R)-3-methyl-1-(2-phenylacetyl)pyrrolidin-3-yl]methyl]imidazol-4-one

C26H38N4O2 — CID 143244228

IUPAC(5S)-2-amino-5-(2-cyclohexylethyl)-3-methyl-5-[[(3R)-3-methyl-1-(2-phenylacetyl)pyrrolidin-3-yl]methyl]imidazol-4-one
SMILESCN1C(=O)[C@](CCC2CCCCC2)(C[C@@]2(C)CCN(C(=O)Cc3ccccc3)C2)N=C1N
InChIInChI=1S/C26H38N4O2/c1-25(15-16-30(19-25)22(31)17-21-11-7-4-8-12-21)18-26(23(32)29(2)24(27)28-26)14-13-20-9-5-3-6-10-20/h4,7-8,11-12,20H,3,5-6,9-10,13-19H2,1-2H3,(H2,27,28)/t25-,26+/m1/s1
InChIKeyPSHUWZXFEGQYIS-FTJBHMTQSA-N
MW438.62 g/mol
LogP3.74
Rot. Bonds7

About (5S)-2-amino-5-(2-cyclohexylethyl)-3-methyl-5-[[(3R)-3-methyl-1-(2-phenylacetyl)pyrrolidin-3-yl]methyl]imidazol-4-one

(5S)-2-amino-5-(2-cyclohexylethyl)-3-methyl-5-[[(3R)-3-methyl-1-(2-phenylacetyl)pyrrolidin-3-yl]methyl]imidazol-4-one (PubChem CID 143244228) has the molecular formula C26H38N4O2 and a molecular weight of 438.62 g/mol. Its IUPAC name is (5S)-2-amino-5-(2-cyclohexylethyl)-3-methyl-5-[[(3R)-3-methyl-1-(2-phenylacetyl)pyrrolidin-3-yl]methyl]imidazol-4-one.

Molecular Properties

Compound Name(5S)-2-amino-5-(2-cyclohexylethyl)-3-methyl-5-[[(3R)-3-methyl-1-(2-phenylacetyl)pyrrolidin-3-yl]methyl]imidazol-4-one
PubChem CID143244228
Molecular FormulaC26H38N4O2
Molecular Weight438.62 g/mol
Exact Mass438.30
IUPAC Name(5S)-2-amino-5-(2-cyclohexylethyl)-3-methyl-5-[[(3R)-3-methyl-1-(2-phenylacetyl)pyrrolidin-3-yl]methyl]imidazol-4-one
SMILESCN1C(=O)[C@](CCC2CCCCC2)(C[C@@]2(C)CCN(C(=O)Cc3ccccc3)C2)N=C1N
InChIInChI=1S/C26H38N4O2/c1-25(15-16-30(19-25)22(31)17-21-11-7-4-8-12-21)18-26(23(32)29(2)24(27)28-26)14-13-20-9-5-3-6-10-20/h4,7-8,11-12,20H,3,5-6,9-10,13-19H2,1-2H3,(H2,27,28)/t25-,26+/m1/s1
InChIKeyPSHUWZXFEGQYIS-FTJBHMTQSA-N
XLogP3.74
TPSA79.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.62
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5R)-2-amino-5-(2-cyclohexylethyl)-3-methyl-5-[[(1R)-3-(2-phenylethyl)cyclohexyl]methyl]imidazol-4-one
CID 58425304
(5R)-2-amino-5-(2-cyclohexylethyl)-5-[[(3R)-1-(2-cyclopentylacetyl)piperidin-3-yl]methyl]-3-methylimidazol-4-one
CID 118720052
2-amino-5-(2-cyclohexylethyl)-3-methyl-5-[(1-pentanoylpyrrolidin-3-yl)methyl]imidazol-4-one
CID 72802568
(5R)-2-amino-5-(2-cyclohexylethyl)-3-methyl-5-[[(1S,3R)-3-(2-phenylethylamino)cyclohexyl]methyl]imidazol-4-one
CID 59386834
2-amino-5-butyl-3-methyl-5-[(3S)-1-(2-phenylacetyl)piperidin-3-yl]imidazol-4-one
CID 89115826
2-(4-aminophenyl)-1-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119811821
(5R)-2-amino-5-(2-cyclohexylethyl)-3-methyl-5-[[(1S,3R)-3-(3-naphthalen-2-yl-2-oxopropyl)cyclohexyl]methyl]imidazol-4-one
CID 58425320
1-[(1S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-3-phenylurea
CID 11775374
(5R)-2-amino-5-(2-cyclohexylethyl)-5-[[(1S,3S)-3-(2-cyclopropylethyl)cyclohexyl]methyl]-3-methylimidazol-4-one
CID 58425072
2-amino-5-[2-[(1S,3S)-3-(cyclopentylamino)cyclohexyl]ethyl]-3-methyl-5-(2-phenylethyl)imidazol-4-one
CID 89106506
N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]cyclopentanecarboxamide
CID 59388787
(5R)-2-amino-5-[[(1S)-3-(cyclohexylamino)cyclohexyl]methyl]-3-methyl-5-(2-phenylethyl)imidazol-4-one
CID 70141482

Frequently Asked Questions

What is the IUPAC name of (5S)-2-amino-5-(2-cyclohexylethyl)-3-methyl-5-[[(3R)-3-methyl-1-(2-phenylacetyl)pyrrolidin-3-yl]methyl]imidazol-4-one?
The IUPAC name of (5S)-2-amino-5-(2-cyclohexylethyl)-3-methyl-5-[[(3R)-3-methyl-1-(2-phenylacetyl)pyrrolidin-3-yl]methyl]imidazol-4-one (CID 143244228) is (5S)-2-amino-5-(2-cyclohexylethyl)-3-methyl-5-[[(3R)-3-methyl-1-(2-phenylacetyl)pyrrolidin-3-yl]methyl]imidazol-4-one.
What is the SMILES notation for (5S)-2-amino-5-(2-cyclohexylethyl)-3-methyl-5-[[(3R)-3-methyl-1-(2-phenylacetyl)pyrrolidin-3-yl]methyl]imidazol-4-one?
The canonical SMILES for (5S)-2-amino-5-(2-cyclohexylethyl)-3-methyl-5-[[(3R)-3-methyl-1-(2-phenylacetyl)pyrrolidin-3-yl]methyl]imidazol-4-one is CN1C(=O)[C@](CCC2CCCCC2)(C[C@@]2(C)CCN(C(=O)Cc3ccccc3)C2)N=C1N.
What is the InChIKey of (5S)-2-amino-5-(2-cyclohexylethyl)-3-methyl-5-[[(3R)-3-methyl-1-(2-phenylacetyl)pyrrolidin-3-yl]methyl]imidazol-4-one?
The InChIKey is PSHUWZXFEGQYIS-FTJBHMTQSA-N. The full InChI is InChI=1S/C26H38N4O2/c1-25(15-16-30(19-25)22(31)17-21-11-7-4-8-12-21)18-26(23(32)29(2)24(27)28-26)14-13-20-9-5-3-6-10-20/h4,7-8,11-12,20H,3,5-6,9-10,13-19H2,1-2H3,(H2,27,28)/t25-,26+/m1/s1.
What are the key properties of (5S)-2-amino-5-(2-cyclohexylethyl)-3-methyl-5-[[(3R)-3-methyl-1-(2-phenylacetyl)pyrrolidin-3-yl]methyl]imidazol-4-one?
(5S)-2-amino-5-(2-cyclohexylethyl)-3-methyl-5-[[(3R)-3-methyl-1-(2-phenylacetyl)pyrrolidin-3-yl]methyl]imidazol-4-one has a molecular weight of 438.62 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-amino-5-(2-cyclohexylethyl)-3-methyl-5-[[(3R)-3-methyl-1-(2-phenylacetyl)pyrrolidin-3-yl]methyl]imidazol-4-one is sourced from PubChem (CID 143244228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).