(2S)-N-[(1S)-2-[(2R,3S)-2,3-dimethylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide

C17H31N3O3 — CID 70943075

IUPAC(2S)-N-[(1S)-2-[(2R,3S)-2,3-dimethylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H](C)[C@H]1C)C1CCOCC1
InChIInChI=1S/C17H31N3O3/c1-11-5-8-20(13(11)3)17(22)15(14-6-9-23-10-7-14)19-16(21)12(2)18-4/h11-15,18H,5-10H2,1-4H3,(H,19,21)/t11-,12-,13+,15-/m0/s1
InChIKeyXCVUWJGUMKSCBF-XPCVCDNBSA-N
MW325.45 g/mol
LogP0.76
Rot. Bonds5

About (2S)-N-[(1S)-2-[(2R,3S)-2,3-dimethylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide

(2S)-N-[(1S)-2-[(2R,3S)-2,3-dimethylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide (PubChem CID 70943075) has the molecular formula C17H31N3O3 and a molecular weight of 325.45 g/mol. Its IUPAC name is (2S)-N-[(1S)-2-[(2R,3S)-2,3-dimethylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-2-[(2R,3S)-2,3-dimethylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide
PubChem CID70943075
Molecular FormulaC17H31N3O3
Molecular Weight325.45 g/mol
Exact Mass325.24
IUPAC Name(2S)-N-[(1S)-2-[(2R,3S)-2,3-dimethylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H](C)[C@H]1C)C1CCOCC1
InChIInChI=1S/C17H31N3O3/c1-11-5-8-20(13(11)3)17(22)15(14-6-9-23-10-7-14)19-16(21)12(2)18-4/h11-15,18H,5-10H2,1-4H3,(H,19,21)/t11-,12-,13+,15-/m0/s1
InChIKeyXCVUWJGUMKSCBF-XPCVCDNBSA-N
XLogP0.76
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-2-[(2R,3S)-2,3-dimethylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(1S)-2-[(2R,3S)-2,3-dimethylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide (CID 70943075) is (2S)-N-[(1S)-2-[(2R,3S)-2,3-dimethylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(1S)-2-[(2R,3S)-2,3-dimethylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(1S)-2-[(2R,3S)-2,3-dimethylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H](C)[C@H]1C)C1CCOCC1.
What is the InChIKey of (2S)-N-[(1S)-2-[(2R,3S)-2,3-dimethylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide?
The InChIKey is XCVUWJGUMKSCBF-XPCVCDNBSA-N. The full InChI is InChI=1S/C17H31N3O3/c1-11-5-8-20(13(11)3)17(22)15(14-6-9-23-10-7-14)19-16(21)12(2)18-4/h11-15,18H,5-10H2,1-4H3,(H,19,21)/t11-,12-,13+,15-/m0/s1.
What are the key properties of (2S)-N-[(1S)-2-[(2R,3S)-2,3-dimethylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide?
(2S)-N-[(1S)-2-[(2R,3S)-2,3-dimethylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide has a molecular weight of 325.45 g/mol, XLogP of 0.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-2-[(2R,3S)-2,3-dimethylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 70943075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).