(2S,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-2-(2-methylpropyl)-5-pyridin-2-ylpyrrolidine-2,4-dicarboxylic acid

C27H34N2O6 — CID 69144917

IUPAC(2S,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-2-(2-methylpropyl)-5-pyridin-2-ylpyrrolidine-2,4-dicarboxylic acid
SMILESCOc1cc(C(=O)N2[C@@H](c3ccccn3)[C@H](C(=O)O)C[C@@]2(CC(C)C)C(=O)O)ccc1C(C)(C)C
InChIInChI=1S/C27H34N2O6/c1-16(2)14-27(25(33)34)15-18(24(31)32)22(20-9-7-8-12-28-20)29(27)23(30)17-10-11-19(26(3,4)5)21(13-17)35-6/h7-13,16,18,22H,14-15H2,1-6H3,(H,31,32)(H,33,34)/t18-,22-,27+/m1/s1
InChIKeyRZLZMQBCTULUPF-RKQHAZBESA-N
MW482.58 g/mol
LogP4.55
Rot. Bonds7

About (2S,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-2-(2-methylpropyl)-5-pyridin-2-ylpyrrolidine-2,4-dicarboxylic acid

(2S,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-2-(2-methylpropyl)-5-pyridin-2-ylpyrrolidine-2,4-dicarboxylic acid (PubChem CID 69144917) has the molecular formula C27H34N2O6 and a molecular weight of 482.58 g/mol. Its IUPAC name is (2S,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-2-(2-methylpropyl)-5-pyridin-2-ylpyrrolidine-2,4-dicarboxylic acid.

Molecular Properties

Compound Name(2S,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-2-(2-methylpropyl)-5-pyridin-2-ylpyrrolidine-2,4-dicarboxylic acid
PubChem CID69144917
Molecular FormulaC27H34N2O6
Molecular Weight482.58 g/mol
Exact Mass482.24
IUPAC Name(2S,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-2-(2-methylpropyl)-5-pyridin-2-ylpyrrolidine-2,4-dicarboxylic acid
SMILESCOc1cc(C(=O)N2[C@@H](c3ccccn3)[C@H](C(=O)O)C[C@@]2(CC(C)C)C(=O)O)ccc1C(C)(C)C
InChIInChI=1S/C27H34N2O6/c1-16(2)14-27(25(33)34)15-18(24(31)32)22(20-9-7-8-12-28-20)29(27)23(30)17-10-11-19(26(3,4)5)21(13-17)35-6/h7-13,16,18,22H,14-15H2,1-6H3,(H,31,32)(H,33,34)/t18-,22-,27+/m1/s1
InChIKeyRZLZMQBCTULUPF-RKQHAZBESA-N
XLogP4.55
TPSA117.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,4S,5R)-2-(2-methylpropyl)-5-pyridin-2-yl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid
CID 5275428
(2S,4S,5S)-1-(4-tert-butyl-3-methoxybenzoyl)-2-(2-methylpropyl)-5-propan-2-yl-4-pyrazin-2-ylpyrrolidine-2-carboxylic acid
CID 10277581
(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-(hydroxymethyl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid
CID 10457625
(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,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4,5-bis(methoxymethyl)-2-(2-methylpropyl)pyrrolidine-2-carboxylic acid
CID 155516365
(2S,4S,5R)-1-(3-bromo-4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-pyridin-2-ylpyrrolidine-2-carboxylic acid
CID 10166654
(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
(4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-5-(2-chloro-1,3-thiazol-5-yl)-2-(2-methylpropyl)-4-pyrazin-2-ylpyrrolidine-2-carboxylic acid
CID 91044021
(2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(methoxymethyl)-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2-carboxylic acid
CID 10323191
(2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(methoxymethyl)-5-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-(2-methylpropyl)pyrrolidine-2-carboxylic acid
CID 11756856
2-O-tert-butyl 4-O-methyl (2S,5S)-1-(4-tert-butyl-3-methoxybenzoyl)-5-(5-methyl-1,2-oxazol-3-yl)-2-(2-methylpropyl)pyrrolidine-2,4-dicarboxylate
CID 71043717

Frequently Asked Questions

What is the IUPAC name of (2S,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-2-(2-methylpropyl)-5-pyridin-2-ylpyrrolidine-2,4-dicarboxylic acid?
The IUPAC name of (2S,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-2-(2-methylpropyl)-5-pyridin-2-ylpyrrolidine-2,4-dicarboxylic acid (CID 69144917) is (2S,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-2-(2-methylpropyl)-5-pyridin-2-ylpyrrolidine-2,4-dicarboxylic acid.
What is the SMILES notation for (2S,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-2-(2-methylpropyl)-5-pyridin-2-ylpyrrolidine-2,4-dicarboxylic acid?
The canonical SMILES for (2S,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-2-(2-methylpropyl)-5-pyridin-2-ylpyrrolidine-2,4-dicarboxylic acid is COc1cc(C(=O)N2[C@@H](c3ccccn3)[C@H](C(=O)O)C[C@@]2(CC(C)C)C(=O)O)ccc1C(C)(C)C.
What is the InChIKey of (2S,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-2-(2-methylpropyl)-5-pyridin-2-ylpyrrolidine-2,4-dicarboxylic acid?
The InChIKey is RZLZMQBCTULUPF-RKQHAZBESA-N. The full InChI is InChI=1S/C27H34N2O6/c1-16(2)14-27(25(33)34)15-18(24(31)32)22(20-9-7-8-12-28-20)29(27)23(30)17-10-11-19(26(3,4)5)21(13-17)35-6/h7-13,16,18,22H,14-15H2,1-6H3,(H,31,32)(H,33,34)/t18-,22-,27+/m1/s1.
What are the key properties of (2S,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-2-(2-methylpropyl)-5-pyridin-2-ylpyrrolidine-2,4-dicarboxylic acid?
(2S,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-2-(2-methylpropyl)-5-pyridin-2-ylpyrrolidine-2,4-dicarboxylic acid has a molecular weight of 482.58 g/mol, XLogP of 4.55, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-2-(2-methylpropyl)-5-pyridin-2-ylpyrrolidine-2,4-dicarboxylic acid is sourced from PubChem (CID 69144917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).