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

C26H40N5O2+ — CID 117072219

IUPAC1-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-3-ium-4-yl]methyl]cyclohexyl]-3-phenylurea
SMILESCN1C(=O)[C@@](CCC2CCCCC2)(C[C@H]2CCC[C@@H](NC(=O)Nc3ccccc3)C2)[NH+]=C1N
InChIInChI=1S/C26H39N5O2/c1-31-23(32)26(30-24(31)27,16-15-19-9-4-2-5-10-19)18-20-11-8-14-22(17-20)29-25(33)28-21-12-6-3-7-13-21/h3,6-7,12-13,19-20,22H,2,4-5,8-11,14-18H2,1H3,(H2,27,30)(H2,28,29,33)/p+1/t20-,22+,26+/m0/s1
InChIKeyCVMRAJSOLFSMNH-UNIVCBNLSA-O
MW454.64 g/mol
LogP2.72
Rot. Bonds7

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

1-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-3-ium-4-yl]methyl]cyclohexyl]-3-phenylurea (PubChem CID 117072219) has the molecular formula C26H40N5O2+ and a molecular weight of 454.64 g/mol. Its IUPAC name is 1-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-3-ium-4-yl]methyl]cyclohexyl]-3-phenylurea.

Molecular Properties

Compound Name1-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-3-ium-4-yl]methyl]cyclohexyl]-3-phenylurea
PubChem CID117072219
Molecular FormulaC26H40N5O2+
Molecular Weight454.64 g/mol
Exact Mass454.32
IUPAC Name1-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-3-ium-4-yl]methyl]cyclohexyl]-3-phenylurea
SMILESCN1C(=O)[C@@](CCC2CCCCC2)(C[C@H]2CCC[C@@H](NC(=O)Nc3ccccc3)C2)[NH+]=C1N
InChIInChI=1S/C26H39N5O2/c1-31-23(32)26(30-24(31)27,16-15-19-9-4-2-5-10-19)18-20-11-8-14-22(17-20)29-25(33)28-21-12-6-3-7-13-21/h3,6-7,12-13,19-20,22H,2,4-5,8-11,14-18H2,1H3,(H2,27,30)(H2,28,29,33)/p+1/t20-,22+,26+/m0/s1
InChIKeyCVMRAJSOLFSMNH-UNIVCBNLSA-O
XLogP2.72
TPSA101.43 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.64
LogP ≤ 52.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze 1-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-3-ium-4-yl]methyl]cyclohexyl]-3-phenylurea 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-3-ium-4-yl]methyl]cyclohexyl]-3-phenylurea?
The IUPAC name of 1-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-3-ium-4-yl]methyl]cyclohexyl]-3-phenylurea (CID 117072219) is 1-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-3-ium-4-yl]methyl]cyclohexyl]-3-phenylurea.
What is the SMILES notation for 1-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-3-ium-4-yl]methyl]cyclohexyl]-3-phenylurea?
The canonical SMILES for 1-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-3-ium-4-yl]methyl]cyclohexyl]-3-phenylurea is CN1C(=O)[C@@](CCC2CCCCC2)(C[C@H]2CCC[C@@H](NC(=O)Nc3ccccc3)C2)[NH+]=C1N.
What is the InChIKey of 1-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-3-ium-4-yl]methyl]cyclohexyl]-3-phenylurea?
The InChIKey is CVMRAJSOLFSMNH-UNIVCBNLSA-O. The full InChI is InChI=1S/C26H39N5O2/c1-31-23(32)26(30-24(31)27,16-15-19-9-4-2-5-10-19)18-20-11-8-14-22(17-20)29-25(33)28-21-12-6-3-7-13-21/h3,6-7,12-13,19-20,22H,2,4-5,8-11,14-18H2,1H3,(H2,27,30)(H2,28,29,33)/p+1/t20-,22+,26+/m0/s1.
What are the key properties of 1-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-3-ium-4-yl]methyl]cyclohexyl]-3-phenylurea?
1-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-3-ium-4-yl]methyl]cyclohexyl]-3-phenylurea has a molecular weight of 454.64 g/mol, XLogP of 2.72, 7 rotatable bonds, 4 hydrogen bond donors, and 3 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-3-ium-4-yl]methyl]cyclohexyl]-3-phenylurea is sourced from PubChem (CID 117072219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).