(2S,4R)-N-methyl-1-(oxan-4-yl)-4-[(2-phenylsulfanylacetyl)amino]pyrrolidine-2-carboxamide

C19H27N3O3S — CID 72909466

IUPAC(2S,4R)-N-methyl-1-(oxan-4-yl)-4-[(2-phenylsulfanylacetyl)amino]pyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@@H](NC(=O)CSc2ccccc2)CN1C1CCOCC1
InChIInChI=1S/C19H27N3O3S/c1-20-19(24)17-11-14(12-22(17)15-7-9-25-10-8-15)21-18(23)13-26-16-5-3-2-4-6-16/h2-6,14-15,17H,7-13H2,1H3,(H,20,24)(H,21,23)/t14-,17+/m1/s1
InChIKeyVXUDTACVOBPFBQ-PBHICJAKSA-N
MW377.51 g/mol
LogP1.26
Rot. Bonds6

About (2S,4R)-N-methyl-1-(oxan-4-yl)-4-[(2-phenylsulfanylacetyl)amino]pyrrolidine-2-carboxamide

(2S,4R)-N-methyl-1-(oxan-4-yl)-4-[(2-phenylsulfanylacetyl)amino]pyrrolidine-2-carboxamide (PubChem CID 72909466) has the molecular formula C19H27N3O3S and a molecular weight of 377.51 g/mol. Its IUPAC name is (2S,4R)-N-methyl-1-(oxan-4-yl)-4-[(2-phenylsulfanylacetyl)amino]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-methyl-1-(oxan-4-yl)-4-[(2-phenylsulfanylacetyl)amino]pyrrolidine-2-carboxamide
PubChem CID72909466
Molecular FormulaC19H27N3O3S
Molecular Weight377.51 g/mol
Exact Mass377.18
IUPAC Name(2S,4R)-N-methyl-1-(oxan-4-yl)-4-[(2-phenylsulfanylacetyl)amino]pyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@@H](NC(=O)CSc2ccccc2)CN1C1CCOCC1
InChIInChI=1S/C19H27N3O3S/c1-20-19(24)17-11-14(12-22(17)15-7-9-25-10-8-15)21-18(23)13-26-16-5-3-2-4-6-16/h2-6,14-15,17H,7-13H2,1H3,(H,20,24)(H,21,23)/t14-,17+/m1/s1
InChIKeyVXUDTACVOBPFBQ-PBHICJAKSA-N
XLogP1.26
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-methyl-1-(oxan-4-yl)-4-[(2-phenylsulfanylacetyl)amino]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-methyl-1-(oxan-4-yl)-4-[(2-phenylsulfanylacetyl)amino]pyrrolidine-2-carboxamide (CID 72909466) is (2S,4R)-N-methyl-1-(oxan-4-yl)-4-[(2-phenylsulfanylacetyl)amino]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-methyl-1-(oxan-4-yl)-4-[(2-phenylsulfanylacetyl)amino]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-methyl-1-(oxan-4-yl)-4-[(2-phenylsulfanylacetyl)amino]pyrrolidine-2-carboxamide is CNC(=O)[C@@H]1C[C@@H](NC(=O)CSc2ccccc2)CN1C1CCOCC1.
What is the InChIKey of (2S,4R)-N-methyl-1-(oxan-4-yl)-4-[(2-phenylsulfanylacetyl)amino]pyrrolidine-2-carboxamide?
The InChIKey is VXUDTACVOBPFBQ-PBHICJAKSA-N. The full InChI is InChI=1S/C19H27N3O3S/c1-20-19(24)17-11-14(12-22(17)15-7-9-25-10-8-15)21-18(23)13-26-16-5-3-2-4-6-16/h2-6,14-15,17H,7-13H2,1H3,(H,20,24)(H,21,23)/t14-,17+/m1/s1.
What are the key properties of (2S,4R)-N-methyl-1-(oxan-4-yl)-4-[(2-phenylsulfanylacetyl)amino]pyrrolidine-2-carboxamide?
(2S,4R)-N-methyl-1-(oxan-4-yl)-4-[(2-phenylsulfanylacetyl)amino]pyrrolidine-2-carboxamide has a molecular weight of 377.51 g/mol, XLogP of 1.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-methyl-1-(oxan-4-yl)-4-[(2-phenylsulfanylacetyl)amino]pyrrolidine-2-carboxamide is sourced from PubChem (CID 72909466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).