(2R,3R,4S)-3-fluoro-4-hydroxy-N-[(1S)-1-[2-methoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide

C27H33FN4O5S — CID 167418691

IUPAC(2R,3R,4S)-3-fluoro-4-hydroxy-N-[(1S)-1-[2-methoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide
SMILESCOc1cc(-c2scnc2C)ccc1[C@H](C)NC(=O)[C@@H]1[C@@H](F)[C@@H](O)CN1C(=O)[C@@H](c1cc(C)no1)C(C)C
InChIInChI=1S/C27H33FN4O5S/c1-13(2)22(21-9-14(3)31-37-21)27(35)32-11-19(33)23(28)24(32)26(34)30-15(4)18-8-7-17(10-20(18)36-6)25-16(5)29-12-38-25/h7-10,12-13,15,19,22-24,33H,11H2,1-6H3,(H,30,34)/t15-,19-,22+,23-,24-/m0/s1
InChIKeyYIWYPCCESOWUII-SQUDMHLYSA-N
MW544.65 g/mol
LogP3.95
Rot. Bonds8

About (2R,3R,4S)-3-fluoro-4-hydroxy-N-[(1S)-1-[2-methoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide

(2R,3R,4S)-3-fluoro-4-hydroxy-N-[(1S)-1-[2-methoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide (PubChem CID 167418691) has the molecular formula C27H33FN4O5S and a molecular weight of 544.65 g/mol. Its IUPAC name is (2R,3R,4S)-3-fluoro-4-hydroxy-N-[(1S)-1-[2-methoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,3R,4S)-3-fluoro-4-hydroxy-N-[(1S)-1-[2-methoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide
PubChem CID167418691
Molecular FormulaC27H33FN4O5S
Molecular Weight544.65 g/mol
Exact Mass544.22
IUPAC Name(2R,3R,4S)-3-fluoro-4-hydroxy-N-[(1S)-1-[2-methoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide
SMILESCOc1cc(-c2scnc2C)ccc1[C@H](C)NC(=O)[C@@H]1[C@@H](F)[C@@H](O)CN1C(=O)[C@@H](c1cc(C)no1)C(C)C
InChIInChI=1S/C27H33FN4O5S/c1-13(2)22(21-9-14(3)31-37-21)27(35)32-11-19(33)23(28)24(32)26(34)30-15(4)18-8-7-17(10-20(18)36-6)25-16(5)29-12-38-25/h7-10,12-13,15,19,22-24,33H,11H2,1-6H3,(H,30,34)/t15-,19-,22+,23-,24-/m0/s1
InChIKeyYIWYPCCESOWUII-SQUDMHLYSA-N
XLogP3.95
TPSA117.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.65
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2R,3R,4S)-3-fluoro-4-hydroxy-N-[(1S)-1-[2-methoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

US10730870, Example 145
CID 122529123
(2S,4R)-4-hydroxy-N-[(1S)-3-(methylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide
CID 155521301
(2S,4R)-4-hydroxy-1-(2-(3-methylisoxazol-5-yl)acetyl)-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide
CID 71608571
US10730870, Example 143
CID 122528921
US10730870, Example 207
CID 122528970
US10730870, Example 141
CID 122528974
US10730870, Example 205
CID 122529213
US11242344, Example 129.3
CID 142572686
(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-N-[4-(4-methyl-1,3-thiazol-5-yl)phenoxy]pyrrolidine-2-carboxamide
CID 142573002
(2~{R})-3-methyl-1-[(2~{S},4~{R})-2-[(5~{R})-5-methyl-5-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-4~{H}-1,2,4-oxadiazol-3-yl]-4-oxidanyl-pyrrolidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one
CID 146857447
(2R)-1-[(2S,4R)-4-hydroxy-2-[5-methyl-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2H-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3,3-dimethyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one
CID 177375262
(2S,4R,5R)-1-(4-tert-butyl-3-methoxy-benzoyl)-2-isobutyl-4-(3-methylisoxazol-5-yl)-5-thiazol-2-yl-pyrrolidine-2-carboxylic acid
CID 3007209

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-3-fluoro-4-hydroxy-N-[(1S)-1-[2-methoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R,3R,4S)-3-fluoro-4-hydroxy-N-[(1S)-1-[2-methoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide (CID 167418691) is (2R,3R,4S)-3-fluoro-4-hydroxy-N-[(1S)-1-[2-methoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,3R,4S)-3-fluoro-4-hydroxy-N-[(1S)-1-[2-methoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R,3R,4S)-3-fluoro-4-hydroxy-N-[(1S)-1-[2-methoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide is COc1cc(-c2scnc2C)ccc1[C@H](C)NC(=O)[C@@H]1[C@@H](F)[C@@H](O)CN1C(=O)[C@@H](c1cc(C)no1)C(C)C.
What is the InChIKey of (2R,3R,4S)-3-fluoro-4-hydroxy-N-[(1S)-1-[2-methoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide?
The InChIKey is YIWYPCCESOWUII-SQUDMHLYSA-N. The full InChI is InChI=1S/C27H33FN4O5S/c1-13(2)22(21-9-14(3)31-37-21)27(35)32-11-19(33)23(28)24(32)26(34)30-15(4)18-8-7-17(10-20(18)36-6)25-16(5)29-12-38-25/h7-10,12-13,15,19,22-24,33H,11H2,1-6H3,(H,30,34)/t15-,19-,22+,23-,24-/m0/s1.
What are the key properties of (2R,3R,4S)-3-fluoro-4-hydroxy-N-[(1S)-1-[2-methoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide?
(2R,3R,4S)-3-fluoro-4-hydroxy-N-[(1S)-1-[2-methoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 544.65 g/mol, XLogP of 3.95, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-3-fluoro-4-hydroxy-N-[(1S)-1-[2-methoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 167418691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).