(2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[methyl(prop-2-ynyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid

C25H26N2O6 — CID 22872148

About (2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[methyl(prop-2-ynyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid

(2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[methyl(prop-2-ynyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid (PubChem CID 22872148) has the molecular formula C25H26N2O6 and a molecular weight of 450.49 g/mol. Its IUPAC name is (2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[methyl(prop-2-ynyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[methyl(prop-2-ynyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 22872148
• Molecular Formula: C25H26N2O6
• Molecular Weight: 450.49 g/mol
• Exact Mass: 450.18
• IUPAC Name: (2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[methyl(prop-2-ynyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
• SMILES: C#CCN(C)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1
• InChI: InChI=1S/C25H26N2O6/c1-4-11-26(2)22(28)14-27-13-19(17-7-10-20-21(12-17)33-15-32-20)23(25(29)30)24(27)16-5-8-18(31-3)9-6-16/h1,5-10,12,19,23-24H,11,13-15H2,2-3H3,(H,29,30)/t19-,23+,24-/m1/s1
• InChIKey: ZPBITCFLRZHADZ-VEXUSMLFSA-N
• XLogP: 2.36
• TPSA: 88.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.49
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', '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-[methyl(prop-2-ynyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of (2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[methyl(prop-2-ynyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid (CID 22872148) is (2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[methyl(prop-2-ynyl)amino]-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-[methyl(prop-2-ynyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for (2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[methyl(prop-2-ynyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid is C#CCN(C)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1.

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

The InChIKey is ZPBITCFLRZHADZ-VEXUSMLFSA-N. The full InChI is InChI=1S/C25H26N2O6/c1-4-11-26(2)22(28)14-27-13-19(17-7-10-20-21(12-17)33-15-32-20)23(25(29)30)24(27)16-5-8-18(31-3)9-6-16/h1,5-10,12,19,23-24H,11,13-15H2,2-3H3,(H,29,30)/t19-,23+,24-/m1/s1.

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

(2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[methyl(prop-2-ynyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 450.49 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 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-[methyl(prop-2-ynyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 22872148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).