(2S,3S)-1-(2-methoxyethyl)-2-(1-methylimidazol-2-yl)-5-oxo-N-[(1-pyridin-2-ylcyclopropyl)methyl]pyrrolidine-3-carboxamide

C21H27N5O3 — CID 138012998

IUPAC(2S,3S)-1-(2-methoxyethyl)-2-(1-methylimidazol-2-yl)-5-oxo-N-[(1-pyridin-2-ylcyclopropyl)methyl]pyrrolidine-3-carboxamide
SMILESCOCCN1C(=O)C[C@H](C(=O)NCC2(c3ccccn3)CC2)[C@H]1c1nccn1C
InChIInChI=1S/C21H27N5O3/c1-25-10-9-23-19(25)18-15(13-17(27)26(18)11-12-29-2)20(28)24-14-21(6-7-21)16-5-3-4-8-22-16/h3-5,8-10,15,18H,6-7,11-14H2,1-2H3,(H,24,28)/t15-,18-/m0/s1
InChIKeyXLHIMLFEXVGLSH-YJBOKZPZSA-N
MW397.48 g/mol
LogP1.20
Rot. Bonds8

About (2S,3S)-1-(2-methoxyethyl)-2-(1-methylimidazol-2-yl)-5-oxo-N-[(1-pyridin-2-ylcyclopropyl)methyl]pyrrolidine-3-carboxamide

(2S,3S)-1-(2-methoxyethyl)-2-(1-methylimidazol-2-yl)-5-oxo-N-[(1-pyridin-2-ylcyclopropyl)methyl]pyrrolidine-3-carboxamide (PubChem CID 138012998) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is (2S,3S)-1-(2-methoxyethyl)-2-(1-methylimidazol-2-yl)-5-oxo-N-[(1-pyridin-2-ylcyclopropyl)methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(2S,3S)-1-(2-methoxyethyl)-2-(1-methylimidazol-2-yl)-5-oxo-N-[(1-pyridin-2-ylcyclopropyl)methyl]pyrrolidine-3-carboxamide
PubChem CID138012998
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC Name(2S,3S)-1-(2-methoxyethyl)-2-(1-methylimidazol-2-yl)-5-oxo-N-[(1-pyridin-2-ylcyclopropyl)methyl]pyrrolidine-3-carboxamide
SMILESCOCCN1C(=O)C[C@H](C(=O)NCC2(c3ccccn3)CC2)[C@H]1c1nccn1C
InChIInChI=1S/C21H27N5O3/c1-25-10-9-23-19(25)18-15(13-17(27)26(18)11-12-29-2)20(28)24-14-21(6-7-21)16-5-3-4-8-22-16/h3-5,8-10,15,18H,6-7,11-14H2,1-2H3,(H,24,28)/t15-,18-/m0/s1
InChIKeyXLHIMLFEXVGLSH-YJBOKZPZSA-N
XLogP1.20
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-(2-methoxyethyl)-2-(1-methylimidazol-2-yl)-5-oxo-N-[(1-pyridin-2-ylcyclopropyl)methyl]pyrrolidine-3-carboxamide?
The IUPAC name of (2S,3S)-1-(2-methoxyethyl)-2-(1-methylimidazol-2-yl)-5-oxo-N-[(1-pyridin-2-ylcyclopropyl)methyl]pyrrolidine-3-carboxamide (CID 138012998) is (2S,3S)-1-(2-methoxyethyl)-2-(1-methylimidazol-2-yl)-5-oxo-N-[(1-pyridin-2-ylcyclopropyl)methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (2S,3S)-1-(2-methoxyethyl)-2-(1-methylimidazol-2-yl)-5-oxo-N-[(1-pyridin-2-ylcyclopropyl)methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (2S,3S)-1-(2-methoxyethyl)-2-(1-methylimidazol-2-yl)-5-oxo-N-[(1-pyridin-2-ylcyclopropyl)methyl]pyrrolidine-3-carboxamide is COCCN1C(=O)C[C@H](C(=O)NCC2(c3ccccn3)CC2)[C@H]1c1nccn1C.
What is the InChIKey of (2S,3S)-1-(2-methoxyethyl)-2-(1-methylimidazol-2-yl)-5-oxo-N-[(1-pyridin-2-ylcyclopropyl)methyl]pyrrolidine-3-carboxamide?
The InChIKey is XLHIMLFEXVGLSH-YJBOKZPZSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-25-10-9-23-19(25)18-15(13-17(27)26(18)11-12-29-2)20(28)24-14-21(6-7-21)16-5-3-4-8-22-16/h3-5,8-10,15,18H,6-7,11-14H2,1-2H3,(H,24,28)/t15-,18-/m0/s1.
What are the key properties of (2S,3S)-1-(2-methoxyethyl)-2-(1-methylimidazol-2-yl)-5-oxo-N-[(1-pyridin-2-ylcyclopropyl)methyl]pyrrolidine-3-carboxamide?
(2S,3S)-1-(2-methoxyethyl)-2-(1-methylimidazol-2-yl)-5-oxo-N-[(1-pyridin-2-ylcyclopropyl)methyl]pyrrolidine-3-carboxamide has a molecular weight of 397.48 g/mol, XLogP of 1.20, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-(2-methoxyethyl)-2-(1-methylimidazol-2-yl)-5-oxo-N-[(1-pyridin-2-ylcyclopropyl)methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 138012998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).