(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[3-(2-methoxyphenyl)propyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid

C30H40N2O7 — CID 58849090

About (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[3-(2-methoxyphenyl)propyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid

(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[3-(2-methoxyphenyl)propyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 58849090) has the molecular formula C30H40N2O7 and a molecular weight of 540.66 g/mol. Its IUPAC name is (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[3-(2-methoxyphenyl)propyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[3-(2-methoxyphenyl)propyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 58849090
• Molecular Formula: C30H40N2O7
• Molecular Weight: 540.66 g/mol
• Exact Mass: 540.28
• IUPAC Name: (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[3-(2-methoxyphenyl)propyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid
• SMILES: CCCON(CCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCCc1ccccc1OC
• InChI: InChI=1S/C30H40N2O7/c1-4-15-32(39-16-5-2)28(33)19-31-18-23(22-13-14-26-27(17-22)38-20-37-26)29(30(34)35)24(31)11-8-10-21-9-6-7-12-25(21)36-3/h6-7,9,12-14,17,23-24,29H,4-5,8,10-11,15-16,18-20H2,1-3H3,(H,34,35)/t23-,24+,29-/m1/s1
• InChIKey: UYCQQHIZYFVWSL-UAABGXCFSA-N
• XLogP: 4.50
• TPSA: 97.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.66
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[3-(2-methoxyphenyl)propyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[3-(2-methoxyphenyl)propyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid (CID 58849090) is (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[3-(2-methoxyphenyl)propyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[3-(2-methoxyphenyl)propyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[3-(2-methoxyphenyl)propyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid is CCCON(CCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCCc1ccccc1OC.

What is the InChIKey of (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[3-(2-methoxyphenyl)propyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid?

The InChIKey is UYCQQHIZYFVWSL-UAABGXCFSA-N. The full InChI is InChI=1S/C30H40N2O7/c1-4-15-32(39-16-5-2)28(33)19-31-18-23(22-13-14-26-27(17-22)38-20-37-26)29(30(34)35)24(31)11-8-10-21-9-6-7-12-25(21)36-3/h6-7,9,12-14,17,23-24,29H,4-5,8,10-11,15-16,18-20H2,1-3H3,(H,34,35)/t23-,24+,29-/m1/s1.

What are the key properties of (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[3-(2-methoxyphenyl)propyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid?

(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[3-(2-methoxyphenyl)propyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 540.66 g/mol, XLogP of 4.50, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[3-(2-methoxyphenyl)propyl]-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 58849090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).