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

C18H30F2N2O5S — CID 58840622

IUPAC(2S,4R)-4-(3,3-difluoroprop-2-enyl)-N-[(1R)-2-methyl-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]2C[C@@H](CC=C(F)F)CN2)C(C)C)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C18H30F2N2O5S/c1-8(2)12(16-14(24)13(23)15(25)18(27-16)28-3)22-17(26)10-6-9(7-21-10)4-5-11(19)20/h5,8-10,12-16,18,21,23-25H,4,6-7H2,1-3H3,(H,22,26)/t9-,10+,12-,13+,14-,15-,16-,18-/m1/s1
InChIKeyFODCKRISDKAXNE-SLSHDILDSA-N
MW424.51 g/mol
LogP0.45
Rot. Bonds7

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

(2S,4R)-4-(3,3-difluoroprop-2-enyl)-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]pyrrolidine-2-carboxamide (PubChem CID 58840622) has the molecular formula C18H30F2N2O5S and a molecular weight of 424.51 g/mol. Its IUPAC name is (2S,4R)-4-(3,3-difluoroprop-2-enyl)-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,4R)-4-(3,3-difluoroprop-2-enyl)-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]pyrrolidine-2-carboxamide
PubChem CID58840622
Molecular FormulaC18H30F2N2O5S
Molecular Weight424.51 g/mol
Exact Mass424.18
IUPAC Name(2S,4R)-4-(3,3-difluoroprop-2-enyl)-N-[(1R)-2-methyl-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]2C[C@@H](CC=C(F)F)CN2)C(C)C)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C18H30F2N2O5S/c1-8(2)12(16-14(24)13(23)15(25)18(27-16)28-3)22-17(26)10-6-9(7-21-10)4-5-11(19)20/h5,8-10,12-16,18,21,23-25H,4,6-7H2,1-3H3,(H,22,26)/t9-,10+,12-,13+,14-,15-,16-,18-/m1/s1
InChIKeyFODCKRISDKAXNE-SLSHDILDSA-N
XLogP0.45
TPSA111.05 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 50.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (2S,4R)-4-(3,3-difluoroprop-2-enyl)-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,4R)-4-(3,3-difluoroprop-2-enyl)-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,4R)-4-(3,3-difluoroprop-2-enyl)-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]pyrrolidine-2-carboxamide (CID 58840622) is (2S,4R)-4-(3,3-difluoroprop-2-enyl)-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,4R)-4-(3,3-difluoroprop-2-enyl)-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,4R)-4-(3,3-difluoroprop-2-enyl)-N-[(1R)-2-methyl-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]2C[C@@H](CC=C(F)F)CN2)C(C)C)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,4R)-4-(3,3-difluoroprop-2-enyl)-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 FODCKRISDKAXNE-SLSHDILDSA-N. The full InChI is InChI=1S/C18H30F2N2O5S/c1-8(2)12(16-14(24)13(23)15(25)18(27-16)28-3)22-17(26)10-6-9(7-21-10)4-5-11(19)20/h5,8-10,12-16,18,21,23-25H,4,6-7H2,1-3H3,(H,22,26)/t9-,10+,12-,13+,14-,15-,16-,18-/m1/s1.
What are the key properties of (2S,4R)-4-(3,3-difluoroprop-2-enyl)-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-(3,3-difluoroprop-2-enyl)-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 424.51 g/mol, XLogP of 0.45, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(3,3-difluoroprop-2-enyl)-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 58840622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).