(4R)-N-[(1R,2R)-2-hydroxy-1-[(2R,3R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-propyl-1-(trideuteriomethyl)pyrrolidine-2-carboxamide

C18H34N2O6S — CID 139025258

About (4R)-N-[(1R,2R)-2-hydroxy-1-[(2R,3R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-propyl-1-(trideuteriomethyl)pyrrolidine-2-carboxamide

(4R)-N-[(1R,2R)-2-hydroxy-1-[(2R,3R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-propyl-1-(trideuteriomethyl)pyrrolidine-2-carboxamide (PubChem CID 139025258) has the molecular formula C18H34N2O6S and a molecular weight of 409.56 g/mol. Its IUPAC name is (4R)-N-[(1R,2R)-2-hydroxy-1-[(2R,3R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-propyl-1-(trideuteriomethyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (4R)-N-[(1R,2R)-2-hydroxy-1-[(2R,3R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-propyl-1-(trideuteriomethyl)pyrrolidine-2-carboxamide
• PubChem CID: 139025258
• Molecular Formula: C18H34N2O6S
• Molecular Weight: 409.56 g/mol
• Exact Mass: 409.23
• IUPAC Name: (4R)-N-[(1R,2R)-2-hydroxy-1-[(2R,3R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-propyl-1-(trideuteriomethyl)pyrrolidine-2-carboxamide
• SMILES: [2H]C([2H])([2H])N1C[C@H](CCC)CC1C(=O)N[C@@H]([C@H]1O[C@H](SC)C(O)C(O)[C@H]1O)[C@@H](C)O
• InChI: InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25)/t9-,10-,11?,12-,13?,14-,15?,16-,18-/m1/s1/i3D3
• InChIKey: OJMMVQQUTAEWLP-FNAQOLEFSA-N
• XLogP: -0.86
• TPSA: 122.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.56
LogP ≤ 5	-0.86
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4R)-N-[(1R,2R)-2-hydroxy-1-[(2R,3R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-propyl-1-(trideuteriomethyl)pyrrolidine-2-carboxamide?

The IUPAC name of (4R)-N-[(1R,2R)-2-hydroxy-1-[(2R,3R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-propyl-1-(trideuteriomethyl)pyrrolidine-2-carboxamide (CID 139025258) is (4R)-N-[(1R,2R)-2-hydroxy-1-[(2R,3R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-propyl-1-(trideuteriomethyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (4R)-N-[(1R,2R)-2-hydroxy-1-[(2R,3R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-propyl-1-(trideuteriomethyl)pyrrolidine-2-carboxamide?

The canonical SMILES for (4R)-N-[(1R,2R)-2-hydroxy-1-[(2R,3R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-propyl-1-(trideuteriomethyl)pyrrolidine-2-carboxamide is [2H]C([2H])([2H])N1C[C@H](CCC)CC1C(=O)N[C@@H]([C@H]1O[C@H](SC)C(O)C(O)[C@H]1O)[C@@H](C)O.

What is the InChIKey of (4R)-N-[(1R,2R)-2-hydroxy-1-[(2R,3R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-propyl-1-(trideuteriomethyl)pyrrolidine-2-carboxamide?

The InChIKey is OJMMVQQUTAEWLP-FNAQOLEFSA-N. The full InChI is InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25)/t9-,10-,11?,12-,13?,14-,15?,16-,18-/m1/s1/i3D3.

What are the key properties of (4R)-N-[(1R,2R)-2-hydroxy-1-[(2R,3R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-propyl-1-(trideuteriomethyl)pyrrolidine-2-carboxamide?

(4R)-N-[(1R,2R)-2-hydroxy-1-[(2R,3R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-propyl-1-(trideuteriomethyl)pyrrolidine-2-carboxamide has a molecular weight of 409.56 g/mol, XLogP of -0.86, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-N-[(1R,2R)-2-hydroxy-1-[(2R,3R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-propyl-1-(trideuteriomethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 139025258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).