[(2S)-1-[(2R,3R,4S)-3-fluoro-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]azanium chloride

C22H30ClFN4O3S — CID 135357661

IUPAC[(2S)-1-[(2R,3R,4S)-3-fluoro-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]azanium chloride
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2[C@@H](F)[C@@H](O)CN2C(=O)[C@@H]([NH3+])C(C)(C)C)cc1.[Cl-]
InChIInChI=1S/C22H29FN4O3S.ClH/c1-12-18(31-11-26-12)14-7-5-13(6-8-14)9-25-20(29)17-16(23)15(28)10-27(17)21(30)19(24)22(2,3)4;/h5-8,11,15-17,19,28H,9-10,24H2,1-4H3,(H,25,29);1H/t15-,16-,17-,19+;/m0./s1
InChIKeyXMXGKXGRFSXGMZ-JMCPPILBSA-N
MW485.03 g/mol
LogP-1.69
Rot. Bonds5

About [(2S)-1-[(2R,3R,4S)-3-fluoro-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]azanium chloride

[(2S)-1-[(2R,3R,4S)-3-fluoro-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]azanium chloride (PubChem CID 135357661) has the molecular formula C22H30ClFN4O3S and a molecular weight of 485.03 g/mol. Its IUPAC name is [(2S)-1-[(2R,3R,4S)-3-fluoro-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]azanium chloride.

Molecular Properties

Compound Name[(2S)-1-[(2R,3R,4S)-3-fluoro-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]azanium chloride
PubChem CID135357661
Molecular FormulaC22H30ClFN4O3S
Molecular Weight485.03 g/mol
Exact Mass484.17
IUPAC Name[(2S)-1-[(2R,3R,4S)-3-fluoro-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]azanium chloride
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2[C@@H](F)[C@@H](O)CN2C(=O)[C@@H]([NH3+])C(C)(C)C)cc1.[Cl-]
InChIInChI=1S/C22H29FN4O3S.ClH/c1-12-18(31-11-26-12)14-7-5-13(6-8-14)9-25-20(29)17-16(23)15(28)10-27(17)21(30)19(24)22(2,3)4;/h5-8,11,15-17,19,28H,9-10,24H2,1-4H3,(H,25,29);1H/t15-,16-,17-,19+;/m0./s1
InChIKeyXMXGKXGRFSXGMZ-JMCPPILBSA-N
XLogP-1.69
TPSA110.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.03
LogP ≤ 5-1.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3S,4S)-1-(2-acetamido-3,3-dimethylbutanoyl)-3-fluoro-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 139415202
(2R,3S,4S)-1-[2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-3-fluoro-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 139415199
9H-fluoren-9-yl N-[(2R)-1-[(2S,3R,4S)-3-fluoro-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxo-3-tritylsulfanylbutan-2-yl]-N-methylcarbamate
CID 176655373
(2R,3R,4S)-3-fluoro-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]pyrrolidine-2-carboxamide
CID 171447572
(2S,4R)-1-[(2S)-3,3-dimethyl-2-propan-2-ylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 146201796
(2S,4R)-1-tert-butyl-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 141398988
(2R)-3-fluoro-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 142305215
(2R,3R,4S)-N-[(1S)-3,3-dimethyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butyl]-3-fluoro-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 167418626
(2R,3R,4S)-1-[(2R)-2-acetamido-3-(6-aminohexylsulfanyl)-3-methylbutyl]-3-fluoro-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 175882386
(2R,4S)-1-(2-amino-3,3-dimethylbutanoyl)-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 135157029
(4S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 166068517
(2R,4S)-1-(2-acetamido-3,3-dimethylbutanoyl)-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 166735255

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2R,3R,4S)-3-fluoro-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]azanium chloride?
The IUPAC name of [(2S)-1-[(2R,3R,4S)-3-fluoro-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]azanium chloride (CID 135357661) is [(2S)-1-[(2R,3R,4S)-3-fluoro-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]azanium chloride.
What is the SMILES notation for [(2S)-1-[(2R,3R,4S)-3-fluoro-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]azanium chloride?
The canonical SMILES for [(2S)-1-[(2R,3R,4S)-3-fluoro-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]azanium chloride is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2[C@@H](F)[C@@H](O)CN2C(=O)[C@@H]([NH3+])C(C)(C)C)cc1.[Cl-].
What is the InChIKey of [(2S)-1-[(2R,3R,4S)-3-fluoro-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]azanium chloride?
The InChIKey is XMXGKXGRFSXGMZ-JMCPPILBSA-N. The full InChI is InChI=1S/C22H29FN4O3S.ClH/c1-12-18(31-11-26-12)14-7-5-13(6-8-14)9-25-20(29)17-16(23)15(28)10-27(17)21(30)19(24)22(2,3)4;/h5-8,11,15-17,19,28H,9-10,24H2,1-4H3,(H,25,29);1H/t15-,16-,17-,19+;/m0./s1.
What are the key properties of [(2S)-1-[(2R,3R,4S)-3-fluoro-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]azanium chloride?
[(2S)-1-[(2R,3R,4S)-3-fluoro-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]azanium chloride has a molecular weight of 485.03 g/mol, XLogP of -1.69, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2R,3R,4S)-3-fluoro-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]azanium chloride is sourced from PubChem (CID 135357661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).