(2S)-N-methyl-1-[(2R)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]-N-prop-2-ynylpyrrolidine-2-carboxamide

C16H27N3O2 — CID 75411365

IUPAC(2S)-N-methyl-1-[(2R)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]-N-prop-2-ynylpyrrolidine-2-carboxamide
SMILESC#CCN(C)C(=O)[C@@H]1CCCN1[C@H](CC(C)C)C(=O)NC
InChIInChI=1S/C16H27N3O2/c1-6-9-18(5)16(21)13-8-7-10-19(13)14(11-12(2)3)15(20)17-4/h1,12-14H,7-11H2,2-5H3,(H,17,20)/t13-,14+/m0/s1
InChIKeyGEFJAARDYQRPJJ-UONOGXRCSA-N
MW293.41 g/mol
LogP0.70
Rot. Bonds6

About (2S)-N-methyl-1-[(2R)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]-N-prop-2-ynylpyrrolidine-2-carboxamide

(2S)-N-methyl-1-[(2R)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]-N-prop-2-ynylpyrrolidine-2-carboxamide (PubChem CID 75411365) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is (2S)-N-methyl-1-[(2R)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]-N-prop-2-ynylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-methyl-1-[(2R)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]-N-prop-2-ynylpyrrolidine-2-carboxamide
PubChem CID75411365
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Name(2S)-N-methyl-1-[(2R)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]-N-prop-2-ynylpyrrolidine-2-carboxamide
SMILESC#CCN(C)C(=O)[C@@H]1CCCN1[C@H](CC(C)C)C(=O)NC
InChIInChI=1S/C16H27N3O2/c1-6-9-18(5)16(21)13-8-7-10-19(13)14(11-12(2)3)15(20)17-4/h1,12-14H,7-11H2,2-5H3,(H,17,20)/t13-,14+/m0/s1
InChIKeyGEFJAARDYQRPJJ-UONOGXRCSA-N
XLogP0.70
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-methyl-1-[(2R)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]-N-prop-2-ynylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-methyl-1-[(2R)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]-N-prop-2-ynylpyrrolidine-2-carboxamide (CID 75411365) is (2S)-N-methyl-1-[(2R)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]-N-prop-2-ynylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-methyl-1-[(2R)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]-N-prop-2-ynylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-methyl-1-[(2R)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]-N-prop-2-ynylpyrrolidine-2-carboxamide is C#CCN(C)C(=O)[C@@H]1CCCN1[C@H](CC(C)C)C(=O)NC.
What is the InChIKey of (2S)-N-methyl-1-[(2R)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]-N-prop-2-ynylpyrrolidine-2-carboxamide?
The InChIKey is GEFJAARDYQRPJJ-UONOGXRCSA-N. The full InChI is InChI=1S/C16H27N3O2/c1-6-9-18(5)16(21)13-8-7-10-19(13)14(11-12(2)3)15(20)17-4/h1,12-14H,7-11H2,2-5H3,(H,17,20)/t13-,14+/m0/s1.
What are the key properties of (2S)-N-methyl-1-[(2R)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]-N-prop-2-ynylpyrrolidine-2-carboxamide?
(2S)-N-methyl-1-[(2R)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]-N-prop-2-ynylpyrrolidine-2-carboxamide has a molecular weight of 293.41 g/mol, XLogP of 0.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-methyl-1-[(2R)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]-N-prop-2-ynylpyrrolidine-2-carboxamide is sourced from PubChem (CID 75411365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).