(2S)-N-[(1S)-1-cyclohexyl-2-[(2R,3S)-3-methoxy-2-methylpyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide

C18H33N3O3 — CID 70943078

IUPAC(2S)-N-[(1S)-1-cyclohexyl-2-[(2R,3S)-3-methoxy-2-methylpyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H](OC)[C@H]1C)C1CCCCC1
InChIInChI=1S/C18H33N3O3/c1-12(19-3)17(22)20-16(14-8-6-5-7-9-14)18(23)21-11-10-15(24-4)13(21)2/h12-16,19H,5-11H2,1-4H3,(H,20,22)/t12-,13+,15-,16-/m0/s1
InChIKeyIFUJIQFYUJYHEV-XRGAULLZSA-N
MW339.48 g/mol
LogP1.30
Rot. Bonds6

About (2S)-N-[(1S)-1-cyclohexyl-2-[(2R,3S)-3-methoxy-2-methylpyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide

(2S)-N-[(1S)-1-cyclohexyl-2-[(2R,3S)-3-methoxy-2-methylpyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide (PubChem CID 70943078) has the molecular formula C18H33N3O3 and a molecular weight of 339.48 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-cyclohexyl-2-[(2R,3S)-3-methoxy-2-methylpyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-cyclohexyl-2-[(2R,3S)-3-methoxy-2-methylpyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
PubChem CID70943078
Molecular FormulaC18H33N3O3
Molecular Weight339.48 g/mol
Exact Mass339.25
IUPAC Name(2S)-N-[(1S)-1-cyclohexyl-2-[(2R,3S)-3-methoxy-2-methylpyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H](OC)[C@H]1C)C1CCCCC1
InChIInChI=1S/C18H33N3O3/c1-12(19-3)17(22)20-16(14-8-6-5-7-9-14)18(23)21-11-10-15(24-4)13(21)2/h12-16,19H,5-11H2,1-4H3,(H,20,22)/t12-,13+,15-,16-/m0/s1
InChIKeyIFUJIQFYUJYHEV-XRGAULLZSA-N
XLogP1.30
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-{1-[(2-methoxyethyl)amino]-3-methyl-1-oxobutan-2-yl}cyclohexanecarboxamide
CID 4191585
1-[acetyl(tetrahydrofuran-2-ylmethyl)amino]-N-cyclopentylcyclohexanecarboxamide
CID 3242288
N-{1-[(2-methoxyethyl)amino]-3-methyl-1-oxobutan-2-yl}-4-methylcyclohexanecarboxamide
CID 15991680
Proline scaffold, 10
CID 42618108
Proline scaffold, 11
CID 42618109
Proline scaffold, 30
CID 42618127
Proline scaffold, 31
CID 42618128
Proline scaffold, 33
CID 42618130
N-(1-{[(1-ethylpyrrolidin-2-yl)methyl]amino}-3-methyl-1-oxobutan-2-yl)-4-methylcyclohexanecarboxamide
CID 3240291
4-ethyl-N-(3-methyl-1-{[2-(morpholin-4-yl)ethyl]amino}-1-oxobutan-2-yl)cyclohexanecarboxamide
CID 3390135
N~2~-[(4-methylcyclohexyl)carbonyl]-N-[2-(morpholin-4-yl)ethyl]leucinamide
CID 16478659
(2S)-1-[(1R)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-N-[2-(dimethylamino)ethyl]-N-methylpyrrolidine-2-carboxamide
CID 75411407

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-cyclohexyl-2-[(2R,3S)-3-methoxy-2-methylpyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(1S)-1-cyclohexyl-2-[(2R,3S)-3-methoxy-2-methylpyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide (CID 70943078) is (2S)-N-[(1S)-1-cyclohexyl-2-[(2R,3S)-3-methoxy-2-methylpyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(1S)-1-cyclohexyl-2-[(2R,3S)-3-methoxy-2-methylpyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(1S)-1-cyclohexyl-2-[(2R,3S)-3-methoxy-2-methylpyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H](OC)[C@H]1C)C1CCCCC1.
What is the InChIKey of (2S)-N-[(1S)-1-cyclohexyl-2-[(2R,3S)-3-methoxy-2-methylpyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
The InChIKey is IFUJIQFYUJYHEV-XRGAULLZSA-N. The full InChI is InChI=1S/C18H33N3O3/c1-12(19-3)17(22)20-16(14-8-6-5-7-9-14)18(23)21-11-10-15(24-4)13(21)2/h12-16,19H,5-11H2,1-4H3,(H,20,22)/t12-,13+,15-,16-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-cyclohexyl-2-[(2R,3S)-3-methoxy-2-methylpyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
(2S)-N-[(1S)-1-cyclohexyl-2-[(2R,3S)-3-methoxy-2-methylpyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide has a molecular weight of 339.48 g/mol, XLogP of 1.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-cyclohexyl-2-[(2R,3S)-3-methoxy-2-methylpyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 70943078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).