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

C29H34N4O7 — CID 58847964

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

(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-2-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 58847964) has the molecular formula C29H34N4O7 and a molecular weight of 550.61 g/mol. Its IUPAC name is (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-2-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-2-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 58847964
• Molecular Formula: C29H34N4O7
• Molecular Weight: 550.61 g/mol
• Exact Mass: 550.24
• IUPAC Name: (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-2-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCN1C(=O)CCC1=O)c1cccnc1
• InChI: InChI=1S/C29H34N4O7/c1-2-3-12-32(20-5-4-11-30-15-20)27(36)17-31-16-21(19-6-7-23-24(14-19)40-18-39-23)28(29(37)38)22(31)10-13-33-25(34)8-9-26(33)35/h4-7,11,14-15,21-22,28H,2-3,8-10,12-13,16-18H2,1H3,(H,37,38)/t21-,22+,28-/m1/s1
• InChIKey: QZOZCBFZSWPVLD-RZIGYZOXSA-N
• XLogP: 2.65
• TPSA: 129.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.61
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-2-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid (CID 58847964) is (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-2-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid.

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

The canonical SMILES for (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-2-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid is CCCCN(C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCN1C(=O)CCC1=O)c1cccnc1.

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

The InChIKey is QZOZCBFZSWPVLD-RZIGYZOXSA-N. The full InChI is InChI=1S/C29H34N4O7/c1-2-3-12-32(20-5-4-11-30-15-20)27(36)17-31-16-21(19-6-7-23-24(14-19)40-18-39-23)28(29(37)38)22(31)10-13-33-25(34)8-9-26(33)35/h4-7,11,14-15,21-22,28H,2-3,8-10,12-13,16-18H2,1H3,(H,37,38)/t21-,22+,28-/m1/s1.

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

(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-2-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 550.61 g/mol, XLogP of 2.65, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(pyridin-3-yl)amino]-2-oxoethyl]-2-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 58847964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).