2-[(2R,5S)-5-(methanesulfonamidomethyl)-1-methylpyrrolidin-2-yl]-N-[[3-(2-methylpropyl)imidazol-4-yl]methyl]acetamide

C17H31N5O3S — CID 171388058

IUPAC2-[(2R,5S)-5-(methanesulfonamidomethyl)-1-methylpyrrolidin-2-yl]-N-[[3-(2-methylpropyl)imidazol-4-yl]methyl]acetamide
SMILESCC(C)Cn1cncc1CNC(=O)C[C@H]1CC[C@@H](CNS(C)(=O)=O)N1C
InChIInChI=1S/C17H31N5O3S/c1-13(2)11-22-12-18-8-16(22)9-19-17(23)7-14-5-6-15(21(14)3)10-20-26(4,24)25/h8,12-15,20H,5-7,9-11H2,1-4H3,(H,19,23)/t14-,15+/m1/s1
InChIKeyZYXAPRIXEPIWBX-CABCVRRESA-N
MW385.53 g/mol
LogP0.56
Rot. Bonds9

About 2-[(2R,5S)-5-(methanesulfonamidomethyl)-1-methylpyrrolidin-2-yl]-N-[[3-(2-methylpropyl)imidazol-4-yl]methyl]acetamide

2-[(2R,5S)-5-(methanesulfonamidomethyl)-1-methylpyrrolidin-2-yl]-N-[[3-(2-methylpropyl)imidazol-4-yl]methyl]acetamide (PubChem CID 171388058) has the molecular formula C17H31N5O3S and a molecular weight of 385.53 g/mol. Its IUPAC name is 2-[(2R,5S)-5-(methanesulfonamidomethyl)-1-methylpyrrolidin-2-yl]-N-[[3-(2-methylpropyl)imidazol-4-yl]methyl]acetamide.

Molecular Properties

Compound Name2-[(2R,5S)-5-(methanesulfonamidomethyl)-1-methylpyrrolidin-2-yl]-N-[[3-(2-methylpropyl)imidazol-4-yl]methyl]acetamide
PubChem CID171388058
Molecular FormulaC17H31N5O3S
Molecular Weight385.53 g/mol
Exact Mass385.21
IUPAC Name2-[(2R,5S)-5-(methanesulfonamidomethyl)-1-methylpyrrolidin-2-yl]-N-[[3-(2-methylpropyl)imidazol-4-yl]methyl]acetamide
SMILESCC(C)Cn1cncc1CNC(=O)C[C@H]1CC[C@@H](CNS(C)(=O)=O)N1C
InChIInChI=1S/C17H31N5O3S/c1-13(2)11-22-12-18-8-16(22)9-19-17(23)7-14-5-6-15(21(14)3)10-20-26(4,24)25/h8,12-15,20H,5-7,9-11H2,1-4H3,(H,19,23)/t14-,15+/m1/s1
InChIKeyZYXAPRIXEPIWBX-CABCVRRESA-N
XLogP0.56
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,5S)-5-(methanesulfonamidomethyl)-1-methylpyrrolidin-2-yl]-N-[[3-(2-methylpropyl)imidazol-4-yl]methyl]acetamide?
The IUPAC name of 2-[(2R,5S)-5-(methanesulfonamidomethyl)-1-methylpyrrolidin-2-yl]-N-[[3-(2-methylpropyl)imidazol-4-yl]methyl]acetamide (CID 171388058) is 2-[(2R,5S)-5-(methanesulfonamidomethyl)-1-methylpyrrolidin-2-yl]-N-[[3-(2-methylpropyl)imidazol-4-yl]methyl]acetamide.
What is the SMILES notation for 2-[(2R,5S)-5-(methanesulfonamidomethyl)-1-methylpyrrolidin-2-yl]-N-[[3-(2-methylpropyl)imidazol-4-yl]methyl]acetamide?
The canonical SMILES for 2-[(2R,5S)-5-(methanesulfonamidomethyl)-1-methylpyrrolidin-2-yl]-N-[[3-(2-methylpropyl)imidazol-4-yl]methyl]acetamide is CC(C)Cn1cncc1CNC(=O)C[C@H]1CC[C@@H](CNS(C)(=O)=O)N1C.
What is the InChIKey of 2-[(2R,5S)-5-(methanesulfonamidomethyl)-1-methylpyrrolidin-2-yl]-N-[[3-(2-methylpropyl)imidazol-4-yl]methyl]acetamide?
The InChIKey is ZYXAPRIXEPIWBX-CABCVRRESA-N. The full InChI is InChI=1S/C17H31N5O3S/c1-13(2)11-22-12-18-8-16(22)9-19-17(23)7-14-5-6-15(21(14)3)10-20-26(4,24)25/h8,12-15,20H,5-7,9-11H2,1-4H3,(H,19,23)/t14-,15+/m1/s1.
What are the key properties of 2-[(2R,5S)-5-(methanesulfonamidomethyl)-1-methylpyrrolidin-2-yl]-N-[[3-(2-methylpropyl)imidazol-4-yl]methyl]acetamide?
2-[(2R,5S)-5-(methanesulfonamidomethyl)-1-methylpyrrolidin-2-yl]-N-[[3-(2-methylpropyl)imidazol-4-yl]methyl]acetamide has a molecular weight of 385.53 g/mol, XLogP of 0.56, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,5S)-5-(methanesulfonamidomethyl)-1-methylpyrrolidin-2-yl]-N-[[3-(2-methylpropyl)imidazol-4-yl]methyl]acetamide is sourced from PubChem (CID 171388058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).