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

C24H37FN2O5S — CID 10345248

IUPAC(2S,4R)-4-[3-(4-fluorophenyl)propyl]-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](CCCc3ccc(F)cc3)CN2)C(C)C)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C24H37FN2O5S/c1-13(2)18(22-20(29)19(28)21(30)24(32-22)33-3)27-23(31)17-11-15(12-26-17)6-4-5-14-7-9-16(25)10-8-14/h7-10,13,15,17-22,24,26,28-30H,4-6,11-12H2,1-3H3,(H,27,31)/t15-,17+,18-,19+,20-,21-,22-,24-/m1/s1
InChIKeyZFMDDZDIMRAHCT-HSVQUJDNSA-N
MW484.63 g/mol
LogP1.44
Rot. Bonds9

About (2S,4R)-4-[3-(4-fluorophenyl)propyl]-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-(4-fluorophenyl)propyl]-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]pyrrolidine-2-carboxamide (PubChem CID 10345248) has the molecular formula C24H37FN2O5S and a molecular weight of 484.63 g/mol. Its IUPAC name is (2S,4R)-4-[3-(4-fluorophenyl)propyl]-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-(4-fluorophenyl)propyl]-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]pyrrolidine-2-carboxamide
PubChem CID10345248
Molecular FormulaC24H37FN2O5S
Molecular Weight484.63 g/mol
Exact Mass484.24
IUPAC Name(2S,4R)-4-[3-(4-fluorophenyl)propyl]-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](CCCc3ccc(F)cc3)CN2)C(C)C)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C24H37FN2O5S/c1-13(2)18(22-20(29)19(28)21(30)24(32-22)33-3)27-23(31)17-11-15(12-26-17)6-4-5-14-7-9-16(25)10-8-14/h7-10,13,15,17-22,24,26,28-30H,4-6,11-12H2,1-3H3,(H,27,31)/t15-,17+,18-,19+,20-,21-,22-,24-/m1/s1
InChIKeyZFMDDZDIMRAHCT-HSVQUJDNSA-N
XLogP1.44
TPSA111.05 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.63
LogP ≤ 51.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[3-(4-fluorophenyl)propyl]-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-(4-fluorophenyl)propyl]-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]pyrrolidine-2-carboxamide (CID 10345248) is (2S,4R)-4-[3-(4-fluorophenyl)propyl]-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-(4-fluorophenyl)propyl]-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-(4-fluorophenyl)propyl]-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](CCCc3ccc(F)cc3)CN2)C(C)C)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,4R)-4-[3-(4-fluorophenyl)propyl]-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 ZFMDDZDIMRAHCT-HSVQUJDNSA-N. The full InChI is InChI=1S/C24H37FN2O5S/c1-13(2)18(22-20(29)19(28)21(30)24(32-22)33-3)27-23(31)17-11-15(12-26-17)6-4-5-14-7-9-16(25)10-8-14/h7-10,13,15,17-22,24,26,28-30H,4-6,11-12H2,1-3H3,(H,27,31)/t15-,17+,18-,19+,20-,21-,22-,24-/m1/s1.
What are the key properties of (2S,4R)-4-[3-(4-fluorophenyl)propyl]-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-(4-fluorophenyl)propyl]-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 484.63 g/mol, XLogP of 1.44, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[3-(4-fluorophenyl)propyl]-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 10345248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).