(2S,4R)-N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-ethyl-1-methylpyrrolidine-2-carboxamide

C17H31ClN2O5S — CID 163053731

About (2S,4R)-N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-ethyl-1-methylpyrrolidine-2-carboxamide

(2S,4R)-N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-ethyl-1-methylpyrrolidine-2-carboxamide (PubChem CID 163053731) has the molecular formula C17H31ClN2O5S and a molecular weight of 410.96 g/mol. Its IUPAC name is (2S,4R)-N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-ethyl-1-methylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-ethyl-1-methylpyrrolidine-2-carboxamide
• PubChem CID: 163053731
• Molecular Formula: C17H31ClN2O5S
• Molecular Weight: 410.96 g/mol
• Exact Mass: 410.16
• IUPAC Name: (2S,4R)-N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-ethyl-1-methylpyrrolidine-2-carboxamide
• SMILES: CC[C@@H]1C[C@@H](C(=O)NC(C(C)Cl)C2OC(SC)C(O)C(O)C2O)N(C)C1
• InChI: InChI=1S/C17H31ClN2O5S/c1-5-9-6-10(20(3)7-9)16(24)19-11(8(2)18)15-13(22)12(21)14(23)17(25-15)26-4/h8-15,17,21-23H,5-7H2,1-4H3,(H,19,24)/t8?,9-,10+,11?,12?,13?,14?,15?,17?/m1/s1
• InChIKey: UHQYIIRIOVIPLI-VCRJVWJBSA-N
• XLogP: -0.00
• TPSA: 102.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.96
LogP ≤ 5	-0.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S,4R)-N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-ethyl-1-methylpyrrolidine-2-carboxamide (CID 163053731) is (2S,4R)-N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-ethyl-1-methylpyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4R)-N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-ethyl-1-methylpyrrolidine-2-carboxamide is CC[C@@H]1C[C@@H](C(=O)NC(C(C)Cl)C2OC(SC)C(O)C(O)C2O)N(C)C1.

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

The InChIKey is UHQYIIRIOVIPLI-VCRJVWJBSA-N. The full InChI is InChI=1S/C17H31ClN2O5S/c1-5-9-6-10(20(3)7-9)16(24)19-11(8(2)18)15-13(22)12(21)14(23)17(25-15)26-4/h8-15,17,21-23H,5-7H2,1-4H3,(H,19,24)/t8?,9-,10+,11?,12?,13?,14?,15?,17?/m1/s1.

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

(2S,4R)-N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-ethyl-1-methylpyrrolidine-2-carboxamide has a molecular weight of 410.96 g/mol, XLogP of -0.00, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-ethyl-1-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 163053731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).