(2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]pyrrolidine-3-carboxylic acid

C30H32N2O6 — CID 20638707

About (2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]pyrrolidine-3-carboxylic acid

(2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 20638707) has the molecular formula C30H32N2O6 and a molecular weight of 516.59 g/mol. Its IUPAC name is (2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 20638707
• Molecular Formula: C30H32N2O6
• Molecular Weight: 516.59 g/mol
• Exact Mass: 516.23
• IUPAC Name: (2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]pyrrolidine-3-carboxylic acid
• SMILES: COc1ccc([C@@H]2[C@@H](C(=O)O)[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)N(c2ccccc2)C(C)C)cc1
• InChI: InChI=1S/C30H32N2O6/c1-19(2)32(22-7-5-4-6-8-22)27(33)17-31-16-24(21-11-14-25-26(15-21)38-18-37-25)28(30(34)35)29(31)20-9-12-23(36-3)13-10-20/h4-15,19,24,28-29H,16-18H2,1-3H3,(H,34,35)/t24-,28+,29-/m1/s1
• InChIKey: SJSBEPITLLEBCA-OFQAEJFBSA-N
• XLogP: 4.71
• TPSA: 88.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.59
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of (2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]pyrrolidine-3-carboxylic acid (CID 20638707) is (2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for (2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]pyrrolidine-3-carboxylic acid is COc1ccc([C@@H]2[C@@H](C(=O)O)[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)N(c2ccccc2)C(C)C)cc1.

What is the InChIKey of (2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]pyrrolidine-3-carboxylic acid?

The InChIKey is SJSBEPITLLEBCA-OFQAEJFBSA-N. The full InChI is InChI=1S/C30H32N2O6/c1-19(2)32(22-7-5-4-6-8-22)27(33)17-31-16-24(21-11-14-25-26(15-21)38-18-37-25)28(30(34)35)29(31)20-9-12-23(36-3)13-10-20/h4-15,19,24,28-29H,16-18H2,1-3H3,(H,34,35)/t24-,28+,29-/m1/s1.

What are the key properties of (2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]pyrrolidine-3-carboxylic acid?

(2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 516.59 g/mol, XLogP of 4.71, 8 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-oxo-2-(N-propan-2-ylanilino)ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 20638707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).