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

C18H34N2O6S — CID 129163786

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

(2S,4R)-N-[2-hydroxy-1-[(4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide (PubChem CID 129163786) has the molecular formula C18H34N2O6S and a molecular weight of 406.55 g/mol. Its IUPAC name is (2S,4R)-N-[2-hydroxy-1-[(4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[2-hydroxy-1-[(4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide
• PubChem CID: 129163786
• Molecular Formula: C18H34N2O6S
• Molecular Weight: 406.55 g/mol
• Exact Mass: 406.21
• IUPAC Name: (2S,4R)-N-[2-hydroxy-1-[(4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide
• SMILES: CCC[C@@H]1C[C@@H](C(=O)NC(C(C)O)C2O[C@H](SC)[C@H](O)[C@@H](O)C2O)N(C)C1
• 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
• InChIKey: OJMMVQQUTAEWLP-BODJTHOVSA-N
• XLogP: -0.86
• TPSA: 122.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.55
LogP ≤ 5	-0.86
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2S,4R)-N-[2-hydroxy-1-[(4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide (CID 129163786) is (2S,4R)-N-[2-hydroxy-1-[(4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4R)-N-[2-hydroxy-1-[(4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide is CCC[C@@H]1C[C@@H](C(=O)NC(C(C)O)C2O[C@H](SC)[C@H](O)[C@@H](O)C2O)N(C)C1.

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

The InChIKey is OJMMVQQUTAEWLP-BODJTHOVSA-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.

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

(2S,4R)-N-[2-hydroxy-1-[(4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide has a molecular weight of 406.55 g/mol, XLogP of -0.86, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[2-hydroxy-1-[(4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide is sourced from PubChem (CID 129163786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).