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

C26H37ClN4O2 — CID 11496530

IUPACN-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-3-chlorobenzamide
SMILESCN1C(=O)[C@@](CCC2CCCCC2)(C[C@H]2CCC[C@@H](NC(=O)c3cccc(Cl)c3)C2)N=C1N
InChIInChI=1S/C26H37ClN4O2/c1-31-24(33)26(30-25(31)28,14-13-18-7-3-2-4-8-18)17-19-9-5-12-22(15-19)29-23(32)20-10-6-11-21(27)16-20/h6,10-11,16,18-19,22H,2-5,7-9,12-15,17H2,1H3,(H2,28,30)(H,29,32)/t19-,22+,26+/m0/s1
InChIKeyAJFIRMIWLPVZJO-IATMXGELSA-N
MW473.06 g/mol
LogP4.90
Rot. Bonds7

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

N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-3-chlorobenzamide (PubChem CID 11496530) has the molecular formula C26H37ClN4O2 and a molecular weight of 473.06 g/mol. Its IUPAC name is N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-3-chlorobenzamide.

Molecular Properties

Compound NameN-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-3-chlorobenzamide
PubChem CID11496530
Molecular FormulaC26H37ClN4O2
Molecular Weight473.06 g/mol
Exact Mass472.26
IUPAC NameN-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-3-chlorobenzamide
SMILESCN1C(=O)[C@@](CCC2CCCCC2)(C[C@H]2CCC[C@@H](NC(=O)c3cccc(Cl)c3)C2)N=C1N
InChIInChI=1S/C26H37ClN4O2/c1-31-24(33)26(30-25(31)28,14-13-18-7-3-2-4-8-18)17-19-9-5-12-22(15-19)29-23(32)20-10-6-11-21(27)16-20/h6,10-11,16,18-19,22H,2-5,7-9,12-15,17H2,1H3,(H2,28,30)(H,29,32)/t19-,22+,26+/m0/s1
InChIKeyAJFIRMIWLPVZJO-IATMXGELSA-N
XLogP4.90
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.06
LogP ≤ 54.90
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]-3-chlorobenzamide?
The IUPAC name of N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-3-chlorobenzamide (CID 11496530) is N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-3-chlorobenzamide.
What is the SMILES notation for N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-3-chlorobenzamide?
The canonical SMILES for N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-3-chlorobenzamide is CN1C(=O)[C@@](CCC2CCCCC2)(C[C@H]2CCC[C@@H](NC(=O)c3cccc(Cl)c3)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]-3-chlorobenzamide?
The InChIKey is AJFIRMIWLPVZJO-IATMXGELSA-N. The full InChI is InChI=1S/C26H37ClN4O2/c1-31-24(33)26(30-25(31)28,14-13-18-7-3-2-4-8-18)17-19-9-5-12-22(15-19)29-23(32)20-10-6-11-21(27)16-20/h6,10-11,16,18-19,22H,2-5,7-9,12-15,17H2,1H3,(H2,28,30)(H,29,32)/t19-,22+,26+/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]-3-chlorobenzamide?
N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-3-chlorobenzamide has a molecular weight of 473.06 g/mol, XLogP of 4.90, 7 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]-3-chlorobenzamide is sourced from PubChem (CID 11496530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).