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

C26H38ClN5O2 — CID 59262280

IUPAC1-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-3-(4-chlorophenyl)urea
SMILESCN1C(=O)[C@@](CCC2CCCCC2)(C[C@H]2CCC[C@@H](NC(=O)Nc3ccc(Cl)cc3)C2)N=C1N
InChIInChI=1S/C26H38ClN5O2/c1-32-23(33)26(31-24(32)28,15-14-18-6-3-2-4-7-18)17-19-8-5-9-22(16-19)30-25(34)29-21-12-10-20(27)11-13-21/h10-13,18-19,22H,2-9,14-17H2,1H3,(H2,28,31)(H2,29,30,34)/t19-,22+,26+/m0/s1
InChIKeyXPJYLAWJPYVLGO-IATMXGELSA-N
MW488.08 g/mol
LogP5.30
Rot. Bonds7

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

1-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-3-(4-chlorophenyl)urea (PubChem CID 59262280) has the molecular formula C26H38ClN5O2 and a molecular weight of 488.08 g/mol. Its IUPAC name is 1-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-3-(4-chlorophenyl)urea.

Molecular Properties

Compound Name1-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-3-(4-chlorophenyl)urea
PubChem CID59262280
Molecular FormulaC26H38ClN5O2
Molecular Weight488.08 g/mol
Exact Mass487.27
IUPAC Name1-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-3-(4-chlorophenyl)urea
SMILESCN1C(=O)[C@@](CCC2CCCCC2)(C[C@H]2CCC[C@@H](NC(=O)Nc3ccc(Cl)cc3)C2)N=C1N
InChIInChI=1S/C26H38ClN5O2/c1-32-23(33)26(31-24(32)28,15-14-18-6-3-2-4-7-18)17-19-8-5-9-22(16-19)30-25(34)29-21-12-10-20(27)11-13-21/h10-13,18-19,22H,2-9,14-17H2,1H3,(H2,28,31)(H2,29,30,34)/t19-,22+,26+/m0/s1
InChIKeyXPJYLAWJPYVLGO-IATMXGELSA-N
XLogP5.30
TPSA99.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.08
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-3-(4-chlorophenyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-3-(4-chlorophenyl)urea?
The IUPAC name of 1-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-3-(4-chlorophenyl)urea (CID 59262280) is 1-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-3-(4-chlorophenyl)urea.
What is the SMILES notation for 1-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-3-(4-chlorophenyl)urea?
The canonical SMILES for 1-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-3-(4-chlorophenyl)urea is CN1C(=O)[C@@](CCC2CCCCC2)(C[C@H]2CCC[C@@H](NC(=O)Nc3ccc(Cl)cc3)C2)N=C1N.
What is the InChIKey of 1-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-3-(4-chlorophenyl)urea?
The InChIKey is XPJYLAWJPYVLGO-IATMXGELSA-N. The full InChI is InChI=1S/C26H38ClN5O2/c1-32-23(33)26(31-24(32)28,15-14-18-6-3-2-4-7-18)17-19-8-5-9-22(16-19)30-25(34)29-21-12-10-20(27)11-13-21/h10-13,18-19,22H,2-9,14-17H2,1H3,(H2,28,31)(H2,29,30,34)/t19-,22+,26+/m0/s1.
What are the key properties of 1-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-3-(4-chlorophenyl)urea?
1-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-3-(4-chlorophenyl)urea has a molecular weight of 488.08 g/mol, XLogP of 5.30, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-3-(4-chlorophenyl)urea is sourced from PubChem (CID 59262280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).