(2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyridazin-3-yl-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid

C27H32N4O3S — CID 10206796

IUPAC(2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyridazin-3-yl-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid
SMILESCC(C)C[C@@]1(C(=O)O)C[C@H](c2cccnn2)[C@H](c2nccs2)N1C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C27H32N4O3S/c1-17(2)15-27(25(33)34)16-20(21-7-6-12-29-30-21)22(23-28-13-14-35-23)31(27)24(32)18-8-10-19(11-9-18)26(3,4)5/h6-14,17,20,22H,15-16H2,1-5H3,(H,33,34)/t20-,22-,27+/m1/s1
InChIKeyFPMPDCOGCSHCSA-NTOOTBGVSA-N
MW492.65 g/mol
LogP5.47
Rot. Bonds6

About (2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyridazin-3-yl-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid

(2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyridazin-3-yl-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid (PubChem CID 10206796) has the molecular formula C27H32N4O3S and a molecular weight of 492.65 g/mol. Its IUPAC name is (2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyridazin-3-yl-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyridazin-3-yl-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid
PubChem CID10206796
Molecular FormulaC27H32N4O3S
Molecular Weight492.65 g/mol
Exact Mass492.22
IUPAC Name(2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyridazin-3-yl-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid
SMILESCC(C)C[C@@]1(C(=O)O)C[C@H](c2cccnn2)[C@H](c2nccs2)N1C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C27H32N4O3S/c1-17(2)15-27(25(33)34)16-20(21-7-6-12-29-30-21)22(23-28-13-14-35-23)31(27)24(32)18-8-10-19(11-9-18)26(3,4)5/h6-14,17,20,22H,15-16H2,1-5H3,(H,33,34)/t20-,22-,27+/m1/s1
InChIKeyFPMPDCOGCSHCSA-NTOOTBGVSA-N
XLogP5.47
TPSA96.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.65
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-(6-methylpyridazin-3-yl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid
CID 10185703
(5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-quinoxalin-2-yl-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid
CID 69355790
(2S,4R,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrimidin-5-yl-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid
CID 10185013
(2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-(1,3-thiazol-5-yl)pyrrolidine-2-carboxylic acid
CID 10185014
(2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(hydroxymethyl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid
CID 10457625
(2R,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(2-hydroxypropan-2-yl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid
CID 69143150
(2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(1-hydroxyethyl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid
CID 10458227
(2S,4S,5S)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(methoxymethyl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid
CID 155539975
1-(3-bromobenzoyl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2,4-dicarboxylic acid
CID 22737067
tert-butyl (2S,4S,5R)-1-(3-bromo-4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate
CID 58934031
(2S,4S,5R)-2-(2-methylpropyl)-5-pyridin-2-yl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid
CID 5275428
(2S,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 10289446

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyridazin-3-yl-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyridazin-3-yl-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid (CID 10206796) is (2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyridazin-3-yl-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyridazin-3-yl-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyridazin-3-yl-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid is CC(C)C[C@@]1(C(=O)O)C[C@H](c2cccnn2)[C@H](c2nccs2)N1C(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of (2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyridazin-3-yl-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid?
The InChIKey is FPMPDCOGCSHCSA-NTOOTBGVSA-N. The full InChI is InChI=1S/C27H32N4O3S/c1-17(2)15-27(25(33)34)16-20(21-7-6-12-29-30-21)22(23-28-13-14-35-23)31(27)24(32)18-8-10-19(11-9-18)26(3,4)5/h6-14,17,20,22H,15-16H2,1-5H3,(H,33,34)/t20-,22-,27+/m1/s1.
What are the key properties of (2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyridazin-3-yl-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid?
(2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyridazin-3-yl-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid has a molecular weight of 492.65 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyridazin-3-yl-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 10206796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).