2-[(1S,3R,5S)-3-(1H-imidazol-5-ylmethyl)-5-[[(2S)-5-oxopyrrolidin-2-yl]methyl]cyclohexyl]acetamide

C17H26N4O2 — CID 10041583

IUPAC2-[(1S,3R,5S)-3-(1H-imidazol-5-ylmethyl)-5-[[(2S)-5-oxopyrrolidin-2-yl]methyl]cyclohexyl]acetamide
SMILESNC(=O)C[C@@H]1C[C@H](Cc2cnc[nH]2)C[C@H](C[C@@H]2CCC(=O)N2)C1
InChIInChI=1S/C17H26N4O2/c18-16(22)8-13-4-11(6-14-1-2-17(23)21-14)3-12(5-13)7-15-9-19-10-20-15/h9-14H,1-8H2,(H2,18,22)(H,19,20)(H,21,23)/t11-,12+,13-,14-/m0/s1
InChIKeyJXTXGDGLJYWSLI-CRWXNKLISA-N
MW318.42 g/mol
LogP1.53
Rot. Bonds6

About 2-[(1S,3R,5S)-3-(1H-imidazol-5-ylmethyl)-5-[[(2S)-5-oxopyrrolidin-2-yl]methyl]cyclohexyl]acetamide

2-[(1S,3R,5S)-3-(1H-imidazol-5-ylmethyl)-5-[[(2S)-5-oxopyrrolidin-2-yl]methyl]cyclohexyl]acetamide (PubChem CID 10041583) has the molecular formula C17H26N4O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is 2-[(1S,3R,5S)-3-(1H-imidazol-5-ylmethyl)-5-[[(2S)-5-oxopyrrolidin-2-yl]methyl]cyclohexyl]acetamide.

Molecular Properties

Compound Name2-[(1S,3R,5S)-3-(1H-imidazol-5-ylmethyl)-5-[[(2S)-5-oxopyrrolidin-2-yl]methyl]cyclohexyl]acetamide
PubChem CID10041583
Molecular FormulaC17H26N4O2
Molecular Weight318.42 g/mol
Exact Mass318.21
IUPAC Name2-[(1S,3R,5S)-3-(1H-imidazol-5-ylmethyl)-5-[[(2S)-5-oxopyrrolidin-2-yl]methyl]cyclohexyl]acetamide
SMILESNC(=O)C[C@@H]1C[C@H](Cc2cnc[nH]2)C[C@H](C[C@@H]2CCC(=O)N2)C1
InChIInChI=1S/C17H26N4O2/c18-16(22)8-13-4-11(6-14-1-2-17(23)21-14)3-12(5-13)7-15-9-19-10-20-15/h9-14H,1-8H2,(H2,18,22)(H,19,20)(H,21,23)/t11-,12+,13-,14-/m0/s1
InChIKeyJXTXGDGLJYWSLI-CRWXNKLISA-N
XLogP1.53
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3R,5S)-3-(1H-imidazol-5-ylmethyl)-5-[[(2S)-5-oxopyrrolidin-2-yl]methyl]cyclohexyl]acetamide?
The IUPAC name of 2-[(1S,3R,5S)-3-(1H-imidazol-5-ylmethyl)-5-[[(2S)-5-oxopyrrolidin-2-yl]methyl]cyclohexyl]acetamide (CID 10041583) is 2-[(1S,3R,5S)-3-(1H-imidazol-5-ylmethyl)-5-[[(2S)-5-oxopyrrolidin-2-yl]methyl]cyclohexyl]acetamide.
What is the SMILES notation for 2-[(1S,3R,5S)-3-(1H-imidazol-5-ylmethyl)-5-[[(2S)-5-oxopyrrolidin-2-yl]methyl]cyclohexyl]acetamide?
The canonical SMILES for 2-[(1S,3R,5S)-3-(1H-imidazol-5-ylmethyl)-5-[[(2S)-5-oxopyrrolidin-2-yl]methyl]cyclohexyl]acetamide is NC(=O)C[C@@H]1C[C@H](Cc2cnc[nH]2)C[C@H](C[C@@H]2CCC(=O)N2)C1.
What is the InChIKey of 2-[(1S,3R,5S)-3-(1H-imidazol-5-ylmethyl)-5-[[(2S)-5-oxopyrrolidin-2-yl]methyl]cyclohexyl]acetamide?
The InChIKey is JXTXGDGLJYWSLI-CRWXNKLISA-N. The full InChI is InChI=1S/C17H26N4O2/c18-16(22)8-13-4-11(6-14-1-2-17(23)21-14)3-12(5-13)7-15-9-19-10-20-15/h9-14H,1-8H2,(H2,18,22)(H,19,20)(H,21,23)/t11-,12+,13-,14-/m0/s1.
What are the key properties of 2-[(1S,3R,5S)-3-(1H-imidazol-5-ylmethyl)-5-[[(2S)-5-oxopyrrolidin-2-yl]methyl]cyclohexyl]acetamide?
2-[(1S,3R,5S)-3-(1H-imidazol-5-ylmethyl)-5-[[(2S)-5-oxopyrrolidin-2-yl]methyl]cyclohexyl]acetamide has a molecular weight of 318.42 g/mol, XLogP of 1.53, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3R,5S)-3-(1H-imidazol-5-ylmethyl)-5-[[(2S)-5-oxopyrrolidin-2-yl]methyl]cyclohexyl]acetamide is sourced from PubChem (CID 10041583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).