(2R,4S)-1-[2-(2,6-diethyl-4-methylanilino)-2-oxoethyl]-4-(4-methyl-1,3-benzodioxol-5-yl)-2-[4-(2-methylsulfanylethoxy)phenyl]pyrrolidine-3-carboxylic acid

C35H42N2O6S — CID 54363205

About (2R,4S)-1-[2-(2,6-diethyl-4-methylanilino)-2-oxoethyl]-4-(4-methyl-1,3-benzodioxol-5-yl)-2-[4-(2-methylsulfanylethoxy)phenyl]pyrrolidine-3-carboxylic acid

(2R,4S)-1-[2-(2,6-diethyl-4-methylanilino)-2-oxoethyl]-4-(4-methyl-1,3-benzodioxol-5-yl)-2-[4-(2-methylsulfanylethoxy)phenyl]pyrrolidine-3-carboxylic acid (PubChem CID 54363205) has the molecular formula C35H42N2O6S and a molecular weight of 618.80 g/mol. Its IUPAC name is (2R,4S)-1-[2-(2,6-diethyl-4-methylanilino)-2-oxoethyl]-4-(4-methyl-1,3-benzodioxol-5-yl)-2-[4-(2-methylsulfanylethoxy)phenyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4S)-1-[2-(2,6-diethyl-4-methylanilino)-2-oxoethyl]-4-(4-methyl-1,3-benzodioxol-5-yl)-2-[4-(2-methylsulfanylethoxy)phenyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 54363205
• Molecular Formula: C35H42N2O6S
• Molecular Weight: 618.80 g/mol
• Exact Mass: 618.28
• IUPAC Name: (2R,4S)-1-[2-(2,6-diethyl-4-methylanilino)-2-oxoethyl]-4-(4-methyl-1,3-benzodioxol-5-yl)-2-[4-(2-methylsulfanylethoxy)phenyl]pyrrolidine-3-carboxylic acid
• SMILES: CCc1cc(C)cc(CC)c1NC(=O)CN1C[C@H](c2ccc3c(c2C)OCO3)C(C(=O)O)[C@@H]1c1ccc(OCCSC)cc1
• InChI: InChI=1S/C35H42N2O6S/c1-6-23-16-21(3)17-24(7-2)32(23)36-30(38)19-37-18-28(27-12-13-29-34(22(27)4)43-20-42-29)31(35(39)40)33(37)25-8-10-26(11-9-25)41-14-15-44-5/h8-13,16-17,28,31,33H,6-7,14-15,18-20H2,1-5H3,(H,36,38)(H,39,40)/t28-,31?,33+/m1/s1
• InChIKey: UNYGPCFRJFHVBR-RXWNCDSGSA-N
• XLogP: 6.38
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.80
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-1-[2-(2,6-diethyl-4-methylanilino)-2-oxoethyl]-4-(4-methyl-1,3-benzodioxol-5-yl)-2-[4-(2-methylsulfanylethoxy)phenyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of (2R,4S)-1-[2-(2,6-diethyl-4-methylanilino)-2-oxoethyl]-4-(4-methyl-1,3-benzodioxol-5-yl)-2-[4-(2-methylsulfanylethoxy)phenyl]pyrrolidine-3-carboxylic acid (CID 54363205) is (2R,4S)-1-[2-(2,6-diethyl-4-methylanilino)-2-oxoethyl]-4-(4-methyl-1,3-benzodioxol-5-yl)-2-[4-(2-methylsulfanylethoxy)phenyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (2R,4S)-1-[2-(2,6-diethyl-4-methylanilino)-2-oxoethyl]-4-(4-methyl-1,3-benzodioxol-5-yl)-2-[4-(2-methylsulfanylethoxy)phenyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for (2R,4S)-1-[2-(2,6-diethyl-4-methylanilino)-2-oxoethyl]-4-(4-methyl-1,3-benzodioxol-5-yl)-2-[4-(2-methylsulfanylethoxy)phenyl]pyrrolidine-3-carboxylic acid is CCc1cc(C)cc(CC)c1NC(=O)CN1C[C@H](c2ccc3c(c2C)OCO3)C(C(=O)O)[C@@H]1c1ccc(OCCSC)cc1.

What is the InChIKey of (2R,4S)-1-[2-(2,6-diethyl-4-methylanilino)-2-oxoethyl]-4-(4-methyl-1,3-benzodioxol-5-yl)-2-[4-(2-methylsulfanylethoxy)phenyl]pyrrolidine-3-carboxylic acid?

The InChIKey is UNYGPCFRJFHVBR-RXWNCDSGSA-N. The full InChI is InChI=1S/C35H42N2O6S/c1-6-23-16-21(3)17-24(7-2)32(23)36-30(38)19-37-18-28(27-12-13-29-34(22(27)4)43-20-42-29)31(35(39)40)33(37)25-8-10-26(11-9-25)41-14-15-44-5/h8-13,16-17,28,31,33H,6-7,14-15,18-20H2,1-5H3,(H,36,38)(H,39,40)/t28-,31?,33+/m1/s1.

What are the key properties of (2R,4S)-1-[2-(2,6-diethyl-4-methylanilino)-2-oxoethyl]-4-(4-methyl-1,3-benzodioxol-5-yl)-2-[4-(2-methylsulfanylethoxy)phenyl]pyrrolidine-3-carboxylic acid?

(2R,4S)-1-[2-(2,6-diethyl-4-methylanilino)-2-oxoethyl]-4-(4-methyl-1,3-benzodioxol-5-yl)-2-[4-(2-methylsulfanylethoxy)phenyl]pyrrolidine-3-carboxylic acid has a molecular weight of 618.80 g/mol, XLogP of 6.38, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S)-1-[2-(2,6-diethyl-4-methylanilino)-2-oxoethyl]-4-(4-methyl-1,3-benzodioxol-5-yl)-2-[4-(2-methylsulfanylethoxy)phenyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 54363205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).