(2S,3R,4S)-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-2-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid

C28H39N3O9 — CID 58849102

About (2S,3R,4S)-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-2-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid

(2S,3R,4S)-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-2-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid (PubChem CID 58849102) has the molecular formula C28H39N3O9 and a molecular weight of 561.63 g/mol. Its IUPAC name is (2S,3R,4S)-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-2-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3R,4S)-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-2-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
• PubChem CID: 58849102
• Molecular Formula: C28H39N3O9
• Molecular Weight: 561.63 g/mol
• Exact Mass: 561.27
• IUPAC Name: (2S,3R,4S)-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-2-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(CCCO)C(=O)CN1C[C@H](c2cc(OC)c3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCN1C(=O)CCC1=O
• InChI: InChI=1S/C28H39N3O9/c1-3-4-9-29(10-5-12-32)25(35)16-30-15-19(18-13-21(38-2)27-22(14-18)39-17-40-27)26(28(36)37)20(30)8-11-31-23(33)6-7-24(31)34/h13-14,19-20,26,32H,3-12,15-17H2,1-2H3,(H,36,37)/t19-,20+,26-/m1/s1
• InChIKey: VPWLZDSZCYSNEA-BVFVYWQFSA-N
• XLogP: 1.44
• TPSA: 146.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.63
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-2-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid?

The IUPAC name of (2S,3R,4S)-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-2-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid (CID 58849102) is (2S,3R,4S)-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-2-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (2S,3R,4S)-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-2-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid?

The canonical SMILES for (2S,3R,4S)-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-2-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid is CCCCN(CCCO)C(=O)CN1C[C@H](c2cc(OC)c3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCN1C(=O)CCC1=O.

What is the InChIKey of (2S,3R,4S)-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-2-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid?

The InChIKey is VPWLZDSZCYSNEA-BVFVYWQFSA-N. The full InChI is InChI=1S/C28H39N3O9/c1-3-4-9-29(10-5-12-32)25(35)16-30-15-19(18-13-21(38-2)27-22(14-18)39-17-40-27)26(28(36)37)20(30)8-11-31-23(33)6-7-24(31)34/h13-14,19-20,26,32H,3-12,15-17H2,1-2H3,(H,36,37)/t19-,20+,26-/m1/s1.

What are the key properties of (2S,3R,4S)-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-2-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid?

(2S,3R,4S)-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-2-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid has a molecular weight of 561.63 g/mol, XLogP of 1.44, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S)-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-2-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 58849102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).