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

C18H32ClFN2O5S — CID 58840517

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

4-butyl-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 58840517) has the molecular formula C18H32ClFN2O5S and a molecular weight of 442.98 g/mol. Its IUPAC name is 4-butyl-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 4-butyl-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-fluoropyrrolidine-2-carboxamide
• PubChem CID: 58840517
• Molecular Formula: C18H32ClFN2O5S
• Molecular Weight: 442.98 g/mol
• Exact Mass: 442.17
• IUPAC Name: 4-butyl-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-fluoropyrrolidine-2-carboxamide
• SMILES: CCCCC1(F)CNC(C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@H](C)Cl)C1
• InChI: InChI=1S/C18H32ClFN2O5S/c1-4-5-6-18(20)7-10(21-8-18)16(26)22-11(9(2)19)15-13(24)12(23)14(25)17(27-15)28-3/h9-15,17,21,23-25H,4-8H2,1-3H3,(H,22,26)/t9-,10?,11+,12-,13+,14+,15+,17+,18?/m0/s1
• InChIKey: HOMBFSNQMLWBHF-VIJNTYQSSA-N
• XLogP: 0.53
• TPSA: 111.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.98
LogP ≤ 5	0.53
H-Bond Donors ≤ 5	5
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 4-butyl-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-fluoropyrrolidine-2-carboxamide?

The IUPAC name of 4-butyl-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-fluoropyrrolidine-2-carboxamide (CID 58840517) is 4-butyl-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-fluoropyrrolidine-2-carboxamide.

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

The canonical SMILES for 4-butyl-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-fluoropyrrolidine-2-carboxamide is CCCCC1(F)CNC(C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@H](C)Cl)C1.

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

The InChIKey is HOMBFSNQMLWBHF-VIJNTYQSSA-N. The full InChI is InChI=1S/C18H32ClFN2O5S/c1-4-5-6-18(20)7-10(21-8-18)16(26)22-11(9(2)19)15-13(24)12(23)14(25)17(27-15)28-3/h9-15,17,21,23-25H,4-8H2,1-3H3,(H,22,26)/t9-,10?,11+,12-,13+,14+,15+,17+,18?/m0/s1.

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

4-butyl-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 442.98 g/mol, XLogP of 0.53, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butyl-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 58840517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).