(5S)-2-amino-5-(2-cyclohexylethyl)-5-[[(2R)-5-(cyclopentanecarbonyl)pyrrolidin-2-yl]methyl]-3-methylimidazol-4-one

C23H38N4O2 — CID 89382028

IUPAC(5S)-2-amino-5-(2-cyclohexylethyl)-5-[[(2R)-5-(cyclopentanecarbonyl)pyrrolidin-2-yl]methyl]-3-methylimidazol-4-one
SMILESCN1C(=O)[C@](CCC2CCCCC2)(C[C@H]2CCC(C(=O)C3CCCC3)N2)N=C1N
InChIInChI=1S/C23H38N4O2/c1-27-21(29)23(26-22(27)24,14-13-16-7-3-2-4-8-16)15-18-11-12-19(25-18)20(28)17-9-5-6-10-17/h16-19,25H,2-15H2,1H3,(H2,24,26)/t18-,19?,23+/m1/s1
InChIKeyUGXJBGCRBCBXJS-FJSNOKNSSA-N
MW402.58 g/mol
LogP3.14
Rot. Bonds7

About (5S)-2-amino-5-(2-cyclohexylethyl)-5-[[(2R)-5-(cyclopentanecarbonyl)pyrrolidin-2-yl]methyl]-3-methylimidazol-4-one

(5S)-2-amino-5-(2-cyclohexylethyl)-5-[[(2R)-5-(cyclopentanecarbonyl)pyrrolidin-2-yl]methyl]-3-methylimidazol-4-one (PubChem CID 89382028) has the molecular formula C23H38N4O2 and a molecular weight of 402.58 g/mol. Its IUPAC name is (5S)-2-amino-5-(2-cyclohexylethyl)-5-[[(2R)-5-(cyclopentanecarbonyl)pyrrolidin-2-yl]methyl]-3-methylimidazol-4-one.

Molecular Properties

Compound Name(5S)-2-amino-5-(2-cyclohexylethyl)-5-[[(2R)-5-(cyclopentanecarbonyl)pyrrolidin-2-yl]methyl]-3-methylimidazol-4-one
PubChem CID89382028
Molecular FormulaC23H38N4O2
Molecular Weight402.58 g/mol
Exact Mass402.30
IUPAC Name(5S)-2-amino-5-(2-cyclohexylethyl)-5-[[(2R)-5-(cyclopentanecarbonyl)pyrrolidin-2-yl]methyl]-3-methylimidazol-4-one
SMILESCN1C(=O)[C@](CCC2CCCCC2)(C[C@H]2CCC(C(=O)C3CCCC3)N2)N=C1N
InChIInChI=1S/C23H38N4O2/c1-27-21(29)23(26-22(27)24,14-13-16-7-3-2-4-8-16)15-18-11-12-19(25-18)20(28)17-9-5-6-10-17/h16-19,25H,2-15H2,1H3,(H2,24,26)/t18-,19?,23+/m1/s1
InChIKeyUGXJBGCRBCBXJS-FJSNOKNSSA-N
XLogP3.14
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.58
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5S)-2-amino-5-(2-cyclohexylethyl)-5-[[(2R)-5-(cyclopentanecarbonyl)pyrrolidin-2-yl]methyl]-3-methylimidazol-4-one?
The IUPAC name of (5S)-2-amino-5-(2-cyclohexylethyl)-5-[[(2R)-5-(cyclopentanecarbonyl)pyrrolidin-2-yl]methyl]-3-methylimidazol-4-one (CID 89382028) is (5S)-2-amino-5-(2-cyclohexylethyl)-5-[[(2R)-5-(cyclopentanecarbonyl)pyrrolidin-2-yl]methyl]-3-methylimidazol-4-one.
What is the SMILES notation for (5S)-2-amino-5-(2-cyclohexylethyl)-5-[[(2R)-5-(cyclopentanecarbonyl)pyrrolidin-2-yl]methyl]-3-methylimidazol-4-one?
The canonical SMILES for (5S)-2-amino-5-(2-cyclohexylethyl)-5-[[(2R)-5-(cyclopentanecarbonyl)pyrrolidin-2-yl]methyl]-3-methylimidazol-4-one is CN1C(=O)[C@](CCC2CCCCC2)(C[C@H]2CCC(C(=O)C3CCCC3)N2)N=C1N.
What is the InChIKey of (5S)-2-amino-5-(2-cyclohexylethyl)-5-[[(2R)-5-(cyclopentanecarbonyl)pyrrolidin-2-yl]methyl]-3-methylimidazol-4-one?
The InChIKey is UGXJBGCRBCBXJS-FJSNOKNSSA-N. The full InChI is InChI=1S/C23H38N4O2/c1-27-21(29)23(26-22(27)24,14-13-16-7-3-2-4-8-16)15-18-11-12-19(25-18)20(28)17-9-5-6-10-17/h16-19,25H,2-15H2,1H3,(H2,24,26)/t18-,19?,23+/m1/s1.
What are the key properties of (5S)-2-amino-5-(2-cyclohexylethyl)-5-[[(2R)-5-(cyclopentanecarbonyl)pyrrolidin-2-yl]methyl]-3-methylimidazol-4-one?
(5S)-2-amino-5-(2-cyclohexylethyl)-5-[[(2R)-5-(cyclopentanecarbonyl)pyrrolidin-2-yl]methyl]-3-methylimidazol-4-one has a molecular weight of 402.58 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-amino-5-(2-cyclohexylethyl)-5-[[(2R)-5-(cyclopentanecarbonyl)pyrrolidin-2-yl]methyl]-3-methylimidazol-4-one is sourced from PubChem (CID 89382028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).