N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-2-phenylacetamide

C27H40N4O2 — CID 59262349

IUPACN-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-2-phenylacetamide
SMILESCN1C(=O)[C@@](CCC2CCCCC2)(C[C@H]2CCC[C@@H](NC(=O)Cc3ccccc3)C2)N=C1N
InChIInChI=1S/C27H40N4O2/c1-31-25(33)27(30-26(31)28,16-15-20-9-4-2-5-10-20)19-22-13-8-14-23(17-22)29-24(32)18-21-11-6-3-7-12-21/h3,6-7,11-12,20,22-23H,2,4-5,8-10,13-19H2,1H3,(H2,28,30)(H,29,32)/t22-,23+,27+/m0/s1
InChIKeyQXVYJAQIWNGIBU-QHWMMSMNSA-N
MW452.64 g/mol
LogP4.18
Rot. Bonds8

About N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-2-phenylacetamide

N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-2-phenylacetamide (PubChem CID 59262349) has the molecular formula C27H40N4O2 and a molecular weight of 452.64 g/mol. Its IUPAC name is N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-2-phenylacetamide
PubChem CID59262349
Molecular FormulaC27H40N4O2
Molecular Weight452.64 g/mol
Exact Mass452.32
IUPAC NameN-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-2-phenylacetamide
SMILESCN1C(=O)[C@@](CCC2CCCCC2)(C[C@H]2CCC[C@@H](NC(=O)Cc3ccccc3)C2)N=C1N
InChIInChI=1S/C27H40N4O2/c1-31-25(33)27(30-26(31)28,16-15-20-9-4-2-5-10-20)19-22-13-8-14-23(17-22)29-24(32)18-21-11-6-3-7-12-21/h3,6-7,11-12,20,22-23H,2,4-5,8-10,13-19H2,1H3,(H2,28,30)(H,29,32)/t22-,23+,27+/m0/s1
InChIKeyQXVYJAQIWNGIBU-QHWMMSMNSA-N
XLogP4.18
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.64
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-2-phenylacetamide?
The IUPAC name of N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-2-phenylacetamide (CID 59262349) is N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-2-phenylacetamide.
What is the SMILES notation for N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-2-phenylacetamide?
The canonical SMILES for N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-2-phenylacetamide is CN1C(=O)[C@@](CCC2CCCCC2)(C[C@H]2CCC[C@@H](NC(=O)Cc3ccccc3)C2)N=C1N.
What is the InChIKey of N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-2-phenylacetamide?
The InChIKey is QXVYJAQIWNGIBU-QHWMMSMNSA-N. The full InChI is InChI=1S/C27H40N4O2/c1-31-25(33)27(30-26(31)28,16-15-20-9-4-2-5-10-20)19-22-13-8-14-23(17-22)29-24(32)18-21-11-6-3-7-12-21/h3,6-7,11-12,20,22-23H,2,4-5,8-10,13-19H2,1H3,(H2,28,30)(H,29,32)/t22-,23+,27+/m0/s1.
What are the key properties of N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-2-phenylacetamide?
N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-2-phenylacetamide has a molecular weight of 452.64 g/mol, XLogP of 4.18, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-2-phenylacetamide is sourced from PubChem (CID 59262349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).