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

C19H35FN2O5S — CID 10454941

IUPAC(2S)-4-butyl-4-fluoro-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]pyrrolidine-2-carboxamide
SMILESCCCCC1(F)CN[C@H](C(=O)N[C@H](C(C)C)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)C1
InChIInChI=1S/C19H35FN2O5S/c1-5-6-7-19(20)8-11(21-9-19)17(26)22-12(10(2)3)16-14(24)13(23)15(25)18(27-16)28-4/h10-16,18,21,23-25H,5-9H2,1-4H3,(H,22,26)/t11-,12+,13-,14+,15+,16+,18+,19?/m0/s1
InChIKeyHXKQQDMDSRNRJP-PYIZGVIUSA-N
MW422.56 g/mol
LogP0.56
Rot. Bonds8

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

(2S)-4-butyl-4-fluoro-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]pyrrolidine-2-carboxamide (PubChem CID 10454941) has the molecular formula C19H35FN2O5S and a molecular weight of 422.56 g/mol. Its IUPAC name is (2S)-4-butyl-4-fluoro-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-butyl-4-fluoro-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]pyrrolidine-2-carboxamide
PubChem CID10454941
Molecular FormulaC19H35FN2O5S
Molecular Weight422.56 g/mol
Exact Mass422.23
IUPAC Name(2S)-4-butyl-4-fluoro-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]pyrrolidine-2-carboxamide
SMILESCCCCC1(F)CN[C@H](C(=O)N[C@H](C(C)C)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)C1
InChIInChI=1S/C19H35FN2O5S/c1-5-6-7-19(20)8-11(21-9-19)17(26)22-12(10(2)3)16-14(24)13(23)15(25)18(27-16)28-4/h10-16,18,21,23-25H,5-9H2,1-4H3,(H,22,26)/t11-,12+,13-,14+,15+,16+,18+,19?/m0/s1
InChIKeyHXKQQDMDSRNRJP-PYIZGVIUSA-N
XLogP0.56
TPSA111.05 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.56
LogP ≤ 50.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (2S)-4-butyl-4-fluoro-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-butyl-4-fluoro-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-4-butyl-4-fluoro-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]pyrrolidine-2-carboxamide (CID 10454941) is (2S)-4-butyl-4-fluoro-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-4-butyl-4-fluoro-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-4-butyl-4-fluoro-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]pyrrolidine-2-carboxamide is CCCCC1(F)CN[C@H](C(=O)N[C@H](C(C)C)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)C1.
What is the InChIKey of (2S)-4-butyl-4-fluoro-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]pyrrolidine-2-carboxamide?
The InChIKey is HXKQQDMDSRNRJP-PYIZGVIUSA-N. The full InChI is InChI=1S/C19H35FN2O5S/c1-5-6-7-19(20)8-11(21-9-19)17(26)22-12(10(2)3)16-14(24)13(23)15(25)18(27-16)28-4/h10-16,18,21,23-25H,5-9H2,1-4H3,(H,22,26)/t11-,12+,13-,14+,15+,16+,18+,19?/m0/s1.
What are the key properties of (2S)-4-butyl-4-fluoro-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]pyrrolidine-2-carboxamide?
(2S)-4-butyl-4-fluoro-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]pyrrolidine-2-carboxamide has a molecular weight of 422.56 g/mol, XLogP of 0.56, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-butyl-4-fluoro-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 10454941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).