(2S,3R,4S)-2-[2-(1,3-dioxolan-2-yl)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid

C26H38N2O9 — CID 58849061

About (2S,3R,4S)-2-[2-(1,3-dioxolan-2-yl)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid

(2S,3R,4S)-2-[2-(1,3-dioxolan-2-yl)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 58849061) has the molecular formula C26H38N2O9 and a molecular weight of 522.60 g/mol. Its IUPAC name is (2S,3R,4S)-2-[2-(1,3-dioxolan-2-yl)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3R,4S)-2-[2-(1,3-dioxolan-2-yl)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 58849061
• Molecular Formula: C26H38N2O9
• Molecular Weight: 522.60 g/mol
• Exact Mass: 522.26
• IUPAC Name: (2S,3R,4S)-2-[2-(1,3-dioxolan-2-yl)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid
• SMILES: CCCON(CCC)C(=O)CN1C[C@H](c2cc(OC)c3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCC1OCCO1
• InChI: InChI=1S/C26H38N2O9/c1-4-8-28(37-9-5-2)22(29)15-27-14-18(17-12-20(32-3)25-21(13-17)35-16-36-25)24(26(30)31)19(27)6-7-23-33-10-11-34-23/h12-13,18-19,23-24H,4-11,14-16H2,1-3H3,(H,30,31)/t18-,19+,24-/m1/s1
• InChIKey: SGZCBQWNDYMCIY-YDIMBITNSA-N
• XLogP: 2.63
• TPSA: 116.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.60
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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)-2-[2-(1,3-dioxolan-2-yl)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of (2S,3R,4S)-2-[2-(1,3-dioxolan-2-yl)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid (CID 58849061) is (2S,3R,4S)-2-[2-(1,3-dioxolan-2-yl)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (2S,3R,4S)-2-[2-(1,3-dioxolan-2-yl)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for (2S,3R,4S)-2-[2-(1,3-dioxolan-2-yl)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid is CCCON(CCC)C(=O)CN1C[C@H](c2cc(OC)c3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCC1OCCO1.

What is the InChIKey of (2S,3R,4S)-2-[2-(1,3-dioxolan-2-yl)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid?

The InChIKey is SGZCBQWNDYMCIY-YDIMBITNSA-N. The full InChI is InChI=1S/C26H38N2O9/c1-4-8-28(37-9-5-2)22(29)15-27-14-18(17-12-20(32-3)25-21(13-17)35-16-36-25)24(26(30)31)19(27)6-7-23-33-10-11-34-23/h12-13,18-19,23-24H,4-11,14-16H2,1-3H3,(H,30,31)/t18-,19+,24-/m1/s1.

What are the key properties of (2S,3R,4S)-2-[2-(1,3-dioxolan-2-yl)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid?

(2S,3R,4S)-2-[2-(1,3-dioxolan-2-yl)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 522.60 g/mol, XLogP of 2.63, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S)-2-[2-(1,3-dioxolan-2-yl)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-1-[2-oxo-2-[propoxy(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 58849061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).