2-tert-butyl-3-[(2R)-2-(4-cyclopropylsulfonylphenyl)-3-[(5-fluoro-1,3-thiazol-2-yl)amino]-3-oxopropyl]pyrrolidine-1-carboxylic acid

C24H30FN3O5S2 — CID 138556670

IUPAC2-tert-butyl-3-[(2R)-2-(4-cyclopropylsulfonylphenyl)-3-[(5-fluoro-1,3-thiazol-2-yl)amino]-3-oxopropyl]pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)C1C(C[C@@H](C(=O)Nc2ncc(F)s2)c2ccc(S(=O)(=O)C3CC3)cc2)CCN1C(=O)O
InChIInChI=1S/C24H30FN3O5S2/c1-24(2,3)20-15(10-11-28(20)23(30)31)12-18(21(29)27-22-26-13-19(25)34-22)14-4-6-16(7-5-14)35(32,33)17-8-9-17/h4-7,13,15,17-18,20H,8-12H2,1-3H3,(H,30,31)(H,26,27,29)/t15?,18-,20?/m1/s1
InChIKeyKSLYVPWMEFOAQE-RVSXGSNBSA-N
MW523.65 g/mol
LogP4.75
Rot. Bonds7

About 2-tert-butyl-3-[(2R)-2-(4-cyclopropylsulfonylphenyl)-3-[(5-fluoro-1,3-thiazol-2-yl)amino]-3-oxopropyl]pyrrolidine-1-carboxylic acid

2-tert-butyl-3-[(2R)-2-(4-cyclopropylsulfonylphenyl)-3-[(5-fluoro-1,3-thiazol-2-yl)amino]-3-oxopropyl]pyrrolidine-1-carboxylic acid (PubChem CID 138556670) has the molecular formula C24H30FN3O5S2 and a molecular weight of 523.65 g/mol. Its IUPAC name is 2-tert-butyl-3-[(2R)-2-(4-cyclopropylsulfonylphenyl)-3-[(5-fluoro-1,3-thiazol-2-yl)amino]-3-oxopropyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-3-[(2R)-2-(4-cyclopropylsulfonylphenyl)-3-[(5-fluoro-1,3-thiazol-2-yl)amino]-3-oxopropyl]pyrrolidine-1-carboxylic acid
PubChem CID138556670
Molecular FormulaC24H30FN3O5S2
Molecular Weight523.65 g/mol
Exact Mass523.16
IUPAC Name2-tert-butyl-3-[(2R)-2-(4-cyclopropylsulfonylphenyl)-3-[(5-fluoro-1,3-thiazol-2-yl)amino]-3-oxopropyl]pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)C1C(C[C@@H](C(=O)Nc2ncc(F)s2)c2ccc(S(=O)(=O)C3CC3)cc2)CCN1C(=O)O
InChIInChI=1S/C24H30FN3O5S2/c1-24(2,3)20-15(10-11-28(20)23(30)31)12-18(21(29)27-22-26-13-19(25)34-22)14-4-6-16(7-5-14)35(32,33)17-8-9-17/h4-7,13,15,17-18,20H,8-12H2,1-3H3,(H,30,31)(H,26,27,29)/t15?,18-,20?/m1/s1
InChIKeyKSLYVPWMEFOAQE-RVSXGSNBSA-N
XLogP4.75
TPSA116.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.65
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-(4-cyclopropylsulfonylphenyl)-3-[(5-fluoro-1,3-thiazol-2-yl)amino]-3-oxopropyl]-N-propylpyrrolidine-1-carboxamide
CID 118268348
(2R)-2-(4-cyclopropylsulfonylphenyl)-N-(5-methyl-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide
CID 24906075
(3S)-3-[2-(4-cyclopropylsulfonylphenyl)-3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-N-methylpyrrolidine-1-carboxamide
CID 138556674
(2R)-N-(5-fluoro-1,3-thiazol-2-yl)-2-(4-methylsulfonylphenyl)-3-(4-oxocyclohexyl)propanamide
CID 143125890
2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-(1,3-thiazol-2-yl)propanamide
CID 25013433
4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(4-fluorophenoxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoic acid
CID 87075836
(2R)-2-(4-cyclopropylsulfonyl-2-oxo-1-pyridinyl)-N-(5-fluoro-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide
CID 24957757
(2R)-N-[5-(3-acetylphenoxy)-1,3-thiazol-2-yl]-2-(4-cyclopropylsulfonylphenyl)-3-(oxan-4-yl)propanamide
CID 88972975
(2R)-2-(4-cyclopropylsulfonylphenyl)-N-[4-(2,2-dimethylpropanoyl)-1,3-thiazol-2-yl]-3-(oxan-4-yl)propanamide
CID 46195122
ethyl 4-[4-[2-[[2-(4-cyclopropylsulfonylphenyl)-3-(oxan-4-yl)propanoyl]amino]-1,3-thiazol-5-yl]triazol-1-yl]butanoate
CID 56640460
(3S)-3-[2-(4-cyclopropylsulfonylphenyl)-3-[(5-methylpyrazin-2-yl)amino]-3-oxopropyl]-N-methylpyrrolidine-1-carboxamide
CID 138556681
4-[[2-[[2-(3-chloro-4-fluorophenoxy)-2-(4-cyclopropylsulfonylphenyl)acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoic acid
CID 87075837

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-[(2R)-2-(4-cyclopropylsulfonylphenyl)-3-[(5-fluoro-1,3-thiazol-2-yl)amino]-3-oxopropyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-3-[(2R)-2-(4-cyclopropylsulfonylphenyl)-3-[(5-fluoro-1,3-thiazol-2-yl)amino]-3-oxopropyl]pyrrolidine-1-carboxylic acid (CID 138556670) is 2-tert-butyl-3-[(2R)-2-(4-cyclopropylsulfonylphenyl)-3-[(5-fluoro-1,3-thiazol-2-yl)amino]-3-oxopropyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-3-[(2R)-2-(4-cyclopropylsulfonylphenyl)-3-[(5-fluoro-1,3-thiazol-2-yl)amino]-3-oxopropyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-3-[(2R)-2-(4-cyclopropylsulfonylphenyl)-3-[(5-fluoro-1,3-thiazol-2-yl)amino]-3-oxopropyl]pyrrolidine-1-carboxylic acid is CC(C)(C)C1C(C[C@@H](C(=O)Nc2ncc(F)s2)c2ccc(S(=O)(=O)C3CC3)cc2)CCN1C(=O)O.
What is the InChIKey of 2-tert-butyl-3-[(2R)-2-(4-cyclopropylsulfonylphenyl)-3-[(5-fluoro-1,3-thiazol-2-yl)amino]-3-oxopropyl]pyrrolidine-1-carboxylic acid?
The InChIKey is KSLYVPWMEFOAQE-RVSXGSNBSA-N. The full InChI is InChI=1S/C24H30FN3O5S2/c1-24(2,3)20-15(10-11-28(20)23(30)31)12-18(21(29)27-22-26-13-19(25)34-22)14-4-6-16(7-5-14)35(32,33)17-8-9-17/h4-7,13,15,17-18,20H,8-12H2,1-3H3,(H,30,31)(H,26,27,29)/t15?,18-,20?/m1/s1.
What are the key properties of 2-tert-butyl-3-[(2R)-2-(4-cyclopropylsulfonylphenyl)-3-[(5-fluoro-1,3-thiazol-2-yl)amino]-3-oxopropyl]pyrrolidine-1-carboxylic acid?
2-tert-butyl-3-[(2R)-2-(4-cyclopropylsulfonylphenyl)-3-[(5-fluoro-1,3-thiazol-2-yl)amino]-3-oxopropyl]pyrrolidine-1-carboxylic acid has a molecular weight of 523.65 g/mol, XLogP of 4.75, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-[(2R)-2-(4-cyclopropylsulfonylphenyl)-3-[(5-fluoro-1,3-thiazol-2-yl)amino]-3-oxopropyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 138556670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).