(5R)-2-amino-5-(2-cyclohexylethyl)-3-methyl-5-[[(1S,3R)-3-(2-phenylethylamino)cyclohexyl]methyl]imidazol-4-one

C27H42N4O — CID 59386834

IUPAC(5R)-2-amino-5-(2-cyclohexylethyl)-3-methyl-5-[[(1S,3R)-3-(2-phenylethylamino)cyclohexyl]methyl]imidazol-4-one
SMILESCN1C(=O)[C@@](CCC2CCCCC2)(C[C@H]2CCC[C@@H](NCCc3ccccc3)C2)N=C1N
InChIInChI=1S/C27H42N4O/c1-31-25(32)27(30-26(31)28,17-15-21-9-4-2-5-10-21)20-23-13-8-14-24(19-23)29-18-16-22-11-6-3-7-12-22/h3,6-7,11-12,21,23-24,29H,2,4-5,8-10,13-20H2,1H3,(H2,28,30)/t23-,24+,27+/m0/s1
InChIKeyITOLPUOPYQFGMN-CLCZQPDDSA-N
MW438.66 g/mol
LogP4.65
Rot. Bonds9

About (5R)-2-amino-5-(2-cyclohexylethyl)-3-methyl-5-[[(1S,3R)-3-(2-phenylethylamino)cyclohexyl]methyl]imidazol-4-one

(5R)-2-amino-5-(2-cyclohexylethyl)-3-methyl-5-[[(1S,3R)-3-(2-phenylethylamino)cyclohexyl]methyl]imidazol-4-one (PubChem CID 59386834) has the molecular formula C27H42N4O and a molecular weight of 438.66 g/mol. Its IUPAC name is (5R)-2-amino-5-(2-cyclohexylethyl)-3-methyl-5-[[(1S,3R)-3-(2-phenylethylamino)cyclohexyl]methyl]imidazol-4-one.

Molecular Properties

Compound Name(5R)-2-amino-5-(2-cyclohexylethyl)-3-methyl-5-[[(1S,3R)-3-(2-phenylethylamino)cyclohexyl]methyl]imidazol-4-one
PubChem CID59386834
Molecular FormulaC27H42N4O
Molecular Weight438.66 g/mol
Exact Mass438.34
IUPAC Name(5R)-2-amino-5-(2-cyclohexylethyl)-3-methyl-5-[[(1S,3R)-3-(2-phenylethylamino)cyclohexyl]methyl]imidazol-4-one
SMILESCN1C(=O)[C@@](CCC2CCCCC2)(C[C@H]2CCC[C@@H](NCCc3ccccc3)C2)N=C1N
InChIInChI=1S/C27H42N4O/c1-31-25(32)27(30-26(31)28,17-15-21-9-4-2-5-10-21)20-23-13-8-14-24(19-23)29-18-16-22-11-6-3-7-12-22/h3,6-7,11-12,21,23-24,29H,2,4-5,8-10,13-20H2,1H3,(H2,28,30)/t23-,24+,27+/m0/s1
InChIKeyITOLPUOPYQFGMN-CLCZQPDDSA-N
XLogP4.65
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.66
LogP ≤ 54.65
H-Bond Donors ≤ 52
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-[[(1S)-3-(cyclohexylamino)cyclohexyl]methyl]-3-methyl-5-(2-phenylethyl)imidazol-4-one
CID 70141482
(5R)-2-amino-5-(2-cyclohexylethyl)-3-methyl-5-[[(3S)-3-(pyridin-4-ylmethylamino)cyclohexyl]methyl]imidazol-4-one
CID 11177778
N-[(1R)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]benzenesulfonamide
CID 59387953
2-amino-5-[2-[(1S,3S)-3-(cyclopentylamino)cyclohexyl]ethyl]-3-methyl-5-(2-phenylethyl)imidazol-4-one
CID 89106506
(5R)-2-amino-5-(2-cyclohexylethyl)-3-methyl-5-[[(3S)-3-(prop-2-enylamino)cyclohexyl]methyl]imidazol-4-one
CID 11199686
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
N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]cyclopentanecarboxamide
CID 59388787
N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-4-chlorobenzamide
CID 59262388
N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-3-chlorobenzamide
CID 11496530
N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]pyrimidine-5-carboxamide
CID 59262439

Frequently Asked Questions

What is the IUPAC name of (5R)-2-amino-5-(2-cyclohexylethyl)-3-methyl-5-[[(1S,3R)-3-(2-phenylethylamino)cyclohexyl]methyl]imidazol-4-one?
The IUPAC name of (5R)-2-amino-5-(2-cyclohexylethyl)-3-methyl-5-[[(1S,3R)-3-(2-phenylethylamino)cyclohexyl]methyl]imidazol-4-one (CID 59386834) is (5R)-2-amino-5-(2-cyclohexylethyl)-3-methyl-5-[[(1S,3R)-3-(2-phenylethylamino)cyclohexyl]methyl]imidazol-4-one.
What is the SMILES notation for (5R)-2-amino-5-(2-cyclohexylethyl)-3-methyl-5-[[(1S,3R)-3-(2-phenylethylamino)cyclohexyl]methyl]imidazol-4-one?
The canonical SMILES for (5R)-2-amino-5-(2-cyclohexylethyl)-3-methyl-5-[[(1S,3R)-3-(2-phenylethylamino)cyclohexyl]methyl]imidazol-4-one is CN1C(=O)[C@@](CCC2CCCCC2)(C[C@H]2CCC[C@@H](NCCc3ccccc3)C2)N=C1N.
What is the InChIKey of (5R)-2-amino-5-(2-cyclohexylethyl)-3-methyl-5-[[(1S,3R)-3-(2-phenylethylamino)cyclohexyl]methyl]imidazol-4-one?
The InChIKey is ITOLPUOPYQFGMN-CLCZQPDDSA-N. The full InChI is InChI=1S/C27H42N4O/c1-31-25(32)27(30-26(31)28,17-15-21-9-4-2-5-10-21)20-23-13-8-14-24(19-23)29-18-16-22-11-6-3-7-12-22/h3,6-7,11-12,21,23-24,29H,2,4-5,8-10,13-20H2,1H3,(H2,28,30)/t23-,24+,27+/m0/s1.
What are the key properties of (5R)-2-amino-5-(2-cyclohexylethyl)-3-methyl-5-[[(1S,3R)-3-(2-phenylethylamino)cyclohexyl]methyl]imidazol-4-one?
(5R)-2-amino-5-(2-cyclohexylethyl)-3-methyl-5-[[(1S,3R)-3-(2-phenylethylamino)cyclohexyl]methyl]imidazol-4-one has a molecular weight of 438.66 g/mol, XLogP of 4.65, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-amino-5-(2-cyclohexylethyl)-3-methyl-5-[[(1S,3R)-3-(2-phenylethylamino)cyclohexyl]methyl]imidazol-4-one is sourced from PubChem (CID 59386834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).