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

C20H29FN2O6S2 — CID 59699526

IUPAC(2S)-4-(4-fluorophenyl)sulfanyl-N-[(1R,2R)-2-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]pyrrolidine-2-carboxamide
SMILESCS[C@H]1O[C@H]([C@H](NC(=O)[C@@H]2CC(Sc3ccc(F)cc3)CN2)[C@@H](C)O)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C20H29FN2O6S2/c1-9(24)14(18-16(26)15(25)17(27)20(29-18)30-2)23-19(28)13-7-12(8-22-13)31-11-5-3-10(21)4-6-11/h3-6,9,12-18,20,22,24-27H,7-8H2,1-2H3,(H,23,28)/t9-,12?,13+,14-,15+,16-,17-,18-,20-/m1/s1
InChIKeyXFNUUYSUWJWLNT-SSJLTENVSA-N
MW476.59 g/mol
LogP-0.32
Rot. Bonds7

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

(2S)-4-(4-fluorophenyl)sulfanyl-N-[(1R,2R)-2-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]pyrrolidine-2-carboxamide (PubChem CID 59699526) has the molecular formula C20H29FN2O6S2 and a molecular weight of 476.59 g/mol. Its IUPAC name is (2S)-4-(4-fluorophenyl)sulfanyl-N-[(1R,2R)-2-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-(4-fluorophenyl)sulfanyl-N-[(1R,2R)-2-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]pyrrolidine-2-carboxamide
PubChem CID59699526
Molecular FormulaC20H29FN2O6S2
Molecular Weight476.59 g/mol
Exact Mass476.15
IUPAC Name(2S)-4-(4-fluorophenyl)sulfanyl-N-[(1R,2R)-2-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]pyrrolidine-2-carboxamide
SMILESCS[C@H]1O[C@H]([C@H](NC(=O)[C@@H]2CC(Sc3ccc(F)cc3)CN2)[C@@H](C)O)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C20H29FN2O6S2/c1-9(24)14(18-16(26)15(25)17(27)20(29-18)30-2)23-19(28)13-7-12(8-22-13)31-11-5-3-10(21)4-6-11/h3-6,9,12-18,20,22,24-27H,7-8H2,1-2H3,(H,23,28)/t9-,12?,13+,14-,15+,16-,17-,18-,20-/m1/s1
InChIKeyXFNUUYSUWJWLNT-SSJLTENVSA-N
XLogP-0.32
TPSA131.28 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.59
LogP ≤ 5-0.32
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(4-fluorophenyl)sulfanyl-N-[(1R,2R)-2-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-4-(4-fluorophenyl)sulfanyl-N-[(1R,2R)-2-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]pyrrolidine-2-carboxamide (CID 59699526) is (2S)-4-(4-fluorophenyl)sulfanyl-N-[(1R,2R)-2-hydroxy-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-(4-fluorophenyl)sulfanyl-N-[(1R,2R)-2-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-4-(4-fluorophenyl)sulfanyl-N-[(1R,2R)-2-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]pyrrolidine-2-carboxamide is CS[C@H]1O[C@H]([C@H](NC(=O)[C@@H]2CC(Sc3ccc(F)cc3)CN2)[C@@H](C)O)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S)-4-(4-fluorophenyl)sulfanyl-N-[(1R,2R)-2-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]pyrrolidine-2-carboxamide?
The InChIKey is XFNUUYSUWJWLNT-SSJLTENVSA-N. The full InChI is InChI=1S/C20H29FN2O6S2/c1-9(24)14(18-16(26)15(25)17(27)20(29-18)30-2)23-19(28)13-7-12(8-22-13)31-11-5-3-10(21)4-6-11/h3-6,9,12-18,20,22,24-27H,7-8H2,1-2H3,(H,23,28)/t9-,12?,13+,14-,15+,16-,17-,18-,20-/m1/s1.
What are the key properties of (2S)-4-(4-fluorophenyl)sulfanyl-N-[(1R,2R)-2-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]pyrrolidine-2-carboxamide?
(2S)-4-(4-fluorophenyl)sulfanyl-N-[(1R,2R)-2-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]pyrrolidine-2-carboxamide has a molecular weight of 476.59 g/mol, XLogP of -0.32, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(4-fluorophenyl)sulfanyl-N-[(1R,2R)-2-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 59699526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).