(2R,4S)-2-(4-butylphenyl)-1-[2-(4-chloro-2,6-diethylanilino)-2-oxoethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-3-carboxylic acid

C35H41ClN2O5 — CID 54003136

About (2R,4S)-2-(4-butylphenyl)-1-[2-(4-chloro-2,6-diethylanilino)-2-oxoethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-3-carboxylic acid

(2R,4S)-2-(4-butylphenyl)-1-[2-(4-chloro-2,6-diethylanilino)-2-oxoethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-3-carboxylic acid (PubChem CID 54003136) has the molecular formula C35H41ClN2O5 and a molecular weight of 605.18 g/mol. Its IUPAC name is (2R,4S)-2-(4-butylphenyl)-1-[2-(4-chloro-2,6-diethylanilino)-2-oxoethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4S)-2-(4-butylphenyl)-1-[2-(4-chloro-2,6-diethylanilino)-2-oxoethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-3-carboxylic acid
• PubChem CID: 54003136
• Molecular Formula: C35H41ClN2O5
• Molecular Weight: 605.18 g/mol
• Exact Mass: 604.27
• IUPAC Name: (2R,4S)-2-(4-butylphenyl)-1-[2-(4-chloro-2,6-diethylanilino)-2-oxoethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-3-carboxylic acid
• SMILES: CCCCc1ccc([C@H]2C(C(=O)O)[C@@H](c3ccc4c(c3)OCCO4)CN2CC(=O)Nc2c(CC)cc(Cl)cc2CC)cc1
• InChI: InChI=1S/C35H41ClN2O5/c1-4-7-8-22-9-11-25(12-10-22)34-32(35(40)41)28(26-13-14-29-30(19-26)43-16-15-42-29)20-38(34)21-31(39)37-33-23(5-2)17-27(36)18-24(33)6-3/h9-14,17-19,28,32,34H,4-8,15-16,20-21H2,1-3H3,(H,37,39)(H,40,41)/t28-,32?,34+/m1/s1
• InChIKey: KMZYBJAXZRPYQY-MFVYMYFASA-N
• XLogP: 7.06
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.18
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-2-(4-butylphenyl)-1-[2-(4-chloro-2,6-diethylanilino)-2-oxoethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-3-carboxylic acid?

The IUPAC name of (2R,4S)-2-(4-butylphenyl)-1-[2-(4-chloro-2,6-diethylanilino)-2-oxoethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-3-carboxylic acid (CID 54003136) is (2R,4S)-2-(4-butylphenyl)-1-[2-(4-chloro-2,6-diethylanilino)-2-oxoethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (2R,4S)-2-(4-butylphenyl)-1-[2-(4-chloro-2,6-diethylanilino)-2-oxoethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-3-carboxylic acid?

The canonical SMILES for (2R,4S)-2-(4-butylphenyl)-1-[2-(4-chloro-2,6-diethylanilino)-2-oxoethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-3-carboxylic acid is CCCCc1ccc([C@H]2C(C(=O)O)[C@@H](c3ccc4c(c3)OCCO4)CN2CC(=O)Nc2c(CC)cc(Cl)cc2CC)cc1.

What is the InChIKey of (2R,4S)-2-(4-butylphenyl)-1-[2-(4-chloro-2,6-diethylanilino)-2-oxoethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-3-carboxylic acid?

The InChIKey is KMZYBJAXZRPYQY-MFVYMYFASA-N. The full InChI is InChI=1S/C35H41ClN2O5/c1-4-7-8-22-9-11-25(12-10-22)34-32(35(40)41)28(26-13-14-29-30(19-26)43-16-15-42-29)20-38(34)21-31(39)37-33-23(5-2)17-27(36)18-24(33)6-3/h9-14,17-19,28,32,34H,4-8,15-16,20-21H2,1-3H3,(H,37,39)(H,40,41)/t28-,32?,34+/m1/s1.

What are the key properties of (2R,4S)-2-(4-butylphenyl)-1-[2-(4-chloro-2,6-diethylanilino)-2-oxoethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-3-carboxylic acid?

(2R,4S)-2-(4-butylphenyl)-1-[2-(4-chloro-2,6-diethylanilino)-2-oxoethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-3-carboxylic acid has a molecular weight of 605.18 g/mol, XLogP of 7.06, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S)-2-(4-butylphenyl)-1-[2-(4-chloro-2,6-diethylanilino)-2-oxoethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 54003136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).