(2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[4-(2-methylphenyl)butylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid

C32H36N2O6 — CID 54116782

About (2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[4-(2-methylphenyl)butylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid

(2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[4-(2-methylphenyl)butylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid (PubChem CID 54116782) has the molecular formula C32H36N2O6 and a molecular weight of 544.65 g/mol. Its IUPAC name is (2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[4-(2-methylphenyl)butylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[4-(2-methylphenyl)butylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 54116782
• Molecular Formula: C32H36N2O6
• Molecular Weight: 544.65 g/mol
• Exact Mass: 544.26
• IUPAC Name: (2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[4-(2-methylphenyl)butylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
• SMILES: COc1ccc([C@@H]2[C@@H](C(=O)O)[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)NCCCCc2ccccc2C)cc1
• InChI: InChI=1S/C32H36N2O6/c1-21-7-3-4-8-22(21)9-5-6-16-33-29(35)19-34-18-26(24-12-15-27-28(17-24)40-20-39-27)30(32(36)37)31(34)23-10-13-25(38-2)14-11-23/h3-4,7-8,10-15,17,26,30-31H,5-6,9,16,18-20H2,1-2H3,(H,33,35)(H,36,37)/t26-,30+,31-/m1/s1
• InChIKey: NKWORSYNYNTESM-SATCGAIXSA-N
• XLogP: 4.71
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.65
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[4-(2-methylphenyl)butylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of (2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[4-(2-methylphenyl)butylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid (CID 54116782) is (2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[4-(2-methylphenyl)butylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[4-(2-methylphenyl)butylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for (2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[4-(2-methylphenyl)butylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid is COc1ccc([C@@H]2[C@@H](C(=O)O)[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)NCCCCc2ccccc2C)cc1.

What is the InChIKey of (2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[4-(2-methylphenyl)butylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid?

The InChIKey is NKWORSYNYNTESM-SATCGAIXSA-N. The full InChI is InChI=1S/C32H36N2O6/c1-21-7-3-4-8-22(21)9-5-6-16-33-29(35)19-34-18-26(24-12-15-27-28(17-24)40-20-39-27)30(32(36)37)31(34)23-10-13-25(38-2)14-11-23/h3-4,7-8,10-15,17,26,30-31H,5-6,9,16,18-20H2,1-2H3,(H,33,35)(H,36,37)/t26-,30+,31-/m1/s1.

What are the key properties of (2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[4-(2-methylphenyl)butylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid?

(2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[4-(2-methylphenyl)butylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 544.65 g/mol, XLogP of 4.71, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[4-(2-methylphenyl)butylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 54116782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).