(2R,4R)-N-[(1R)-1-(5-fluoro-3-pyridinyl)-2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide

C27H28F6N4O3S — CID 156892564

IUPAC(2R,4R)-N-[(1R)-1-(5-fluoro-3-pyridinyl)-2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide
SMILESC[C@H](NC(=O)[C@@H](c1cncc(F)c1)N(C(=O)[C@H]1C[C@@](C)(O)CN1)c1ccc(S(F)(F)(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C27H28F6N4O3S/c1-17(18-6-4-3-5-7-18)36-25(38)24(19-12-20(28)15-34-14-19)37(26(39)23-13-27(2,40)16-35-23)21-8-10-22(11-9-21)41(29,30,31,32)33/h3-12,14-15,17,23-24,35,40H,13,16H2,1-2H3,(H,36,38)/t17-,23+,24+,27+/m0/s1
InChIKeyGWSGDARQAGSUPJ-LWDVXURUSA-N
MW602.60 g/mol
LogP5.94
Rot. Bonds8

About (2R,4R)-N-[(1R)-1-(5-fluoro-3-pyridinyl)-2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide

(2R,4R)-N-[(1R)-1-(5-fluoro-3-pyridinyl)-2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide (PubChem CID 156892564) has the molecular formula C27H28F6N4O3S and a molecular weight of 602.60 g/mol. Its IUPAC name is (2R,4R)-N-[(1R)-1-(5-fluoro-3-pyridinyl)-2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4R)-N-[(1R)-1-(5-fluoro-3-pyridinyl)-2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide
PubChem CID156892564
Molecular FormulaC27H28F6N4O3S
Molecular Weight602.60 g/mol
Exact Mass602.18
IUPAC Name(2R,4R)-N-[(1R)-1-(5-fluoro-3-pyridinyl)-2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide
SMILESC[C@H](NC(=O)[C@@H](c1cncc(F)c1)N(C(=O)[C@H]1C[C@@](C)(O)CN1)c1ccc(S(F)(F)(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C27H28F6N4O3S/c1-17(18-6-4-3-5-7-18)36-25(38)24(19-12-20(28)15-34-14-19)37(26(39)23-13-27(2,40)16-35-23)21-8-10-22(11-9-21)41(29,30,31,32)33/h3-12,14-15,17,23-24,35,40H,13,16H2,1-2H3,(H,36,38)/t17-,23+,24+,27+/m0/s1
InChIKeyGWSGDARQAGSUPJ-LWDVXURUSA-N
XLogP5.94
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.60
LogP ≤ 55.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R,4R)-N-[(1R)-1-(5-fluoro-3-pyridinyl)-2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-N-[(1R)-1-(5-fluoro-3-pyridinyl)-2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R,4R)-N-[(1R)-1-(5-fluoro-3-pyridinyl)-2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide (CID 156892564) is (2R,4R)-N-[(1R)-1-(5-fluoro-3-pyridinyl)-2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4R)-N-[(1R)-1-(5-fluoro-3-pyridinyl)-2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4R)-N-[(1R)-1-(5-fluoro-3-pyridinyl)-2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide is C[C@H](NC(=O)[C@@H](c1cncc(F)c1)N(C(=O)[C@H]1C[C@@](C)(O)CN1)c1ccc(S(F)(F)(F)(F)F)cc1)c1ccccc1.
What is the InChIKey of (2R,4R)-N-[(1R)-1-(5-fluoro-3-pyridinyl)-2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide?
The InChIKey is GWSGDARQAGSUPJ-LWDVXURUSA-N. The full InChI is InChI=1S/C27H28F6N4O3S/c1-17(18-6-4-3-5-7-18)36-25(38)24(19-12-20(28)15-34-14-19)37(26(39)23-13-27(2,40)16-35-23)21-8-10-22(11-9-21)41(29,30,31,32)33/h3-12,14-15,17,23-24,35,40H,13,16H2,1-2H3,(H,36,38)/t17-,23+,24+,27+/m0/s1.
What are the key properties of (2R,4R)-N-[(1R)-1-(5-fluoro-3-pyridinyl)-2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide?
(2R,4R)-N-[(1R)-1-(5-fluoro-3-pyridinyl)-2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide has a molecular weight of 602.60 g/mol, XLogP of 5.94, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-N-[(1R)-1-(5-fluoro-3-pyridinyl)-2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-4-hydroxy-4-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 156892564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).