(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

C27H32FN5O4S — CID 139415199

IUPAC(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
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2[C@H](F)[C@@H](O)CN2C(=O)C(NC(=O)C2(C#N)CC2)C(C)(C)C)cc1
InChIInChI=1S/C27H32FN5O4S/c1-15-21(38-14-31-15)17-7-5-16(6-8-17)11-30-23(35)20-19(28)18(34)12-33(20)24(36)22(26(2,3)4)32-25(37)27(13-29)9-10-27/h5-8,14,18-20,22,34H,9-12H2,1-4H3,(H,30,35)(H,32,37)/t18-,19+,20-,22?/m0/s1
InChIKeyLHLYBSJYNJZOBZ-KIVGGJHMSA-N
MW541.65 g/mol
LogP2.48
Rot. Bonds7

About (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

(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 (PubChem CID 139415199) has the molecular formula C27H32FN5O4S and a molecular weight of 541.65 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID139415199
Molecular FormulaC27H32FN5O4S
Molecular Weight541.65 g/mol
Exact Mass541.22
IUPAC Name(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
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2[C@H](F)[C@@H](O)CN2C(=O)C(NC(=O)C2(C#N)CC2)C(C)(C)C)cc1
InChIInChI=1S/C27H32FN5O4S/c1-15-21(38-14-31-15)17-7-5-16(6-8-17)11-30-23(35)20-19(28)18(34)12-33(20)24(36)22(26(2,3)4)32-25(37)27(13-29)9-10-27/h5-8,14,18-20,22,34H,9-12H2,1-4H3,(H,30,35)(H,32,37)/t18-,19+,20-,22?/m0/s1
InChIKeyLHLYBSJYNJZOBZ-KIVGGJHMSA-N
XLogP2.48
TPSA135.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.65
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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
[(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
(2S,4R)-1-[(2S)-2-[(1-ethynylcyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 171159794
(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
1-[2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 156836834
(2S,4R)-4-hydroxy-1-[(2S)-2-[(1-iodocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 166918215
1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 139483035
(4R)-1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxobutyl]pyrrolidine-2-carboxamide
CID 157028618
[(2S)-1-[(4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
CID 139433243
tert-butyl N-[(2S)-1-[(2R,3R)-3-fluoro-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 134358907
(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
(2R,3R,4S)-N-[(1S)-3-(tert-butylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-3-fluoro-4-hydroxy-1-[(2S)-2-[(1-isocyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 167386111

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2[C@H](F)[C@@H](O)CN2C(=O)C(NC(=O)C2(C#N)CC2)C(C)(C)C)cc1.
What is the InChIKey of (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?
The InChIKey is LHLYBSJYNJZOBZ-KIVGGJHMSA-N. The full InChI is InChI=1S/C27H32FN5O4S/c1-15-21(38-14-31-15)17-7-5-16(6-8-17)11-30-23(35)20-19(28)18(34)12-33(20)24(36)22(26(2,3)4)32-25(37)27(13-29)9-10-27/h5-8,14,18-20,22,34H,9-12H2,1-4H3,(H,30,35)(H,32,37)/t18-,19+,20-,22?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 541.65 g/mol, XLogP of 2.48, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 139415199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).