(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-(1-methylpyridin-1-ium-3-yl)amino]-2-oxoethyl]-2-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]pyrrolidine-3-carboxylic acid

C31H42N3O7+ — CID 58848751

About (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-(1-methylpyridin-1-ium-3-yl)amino]-2-oxoethyl]-2-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]pyrrolidine-3-carboxylic acid

(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-(1-methylpyridin-1-ium-3-yl)amino]-2-oxoethyl]-2-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]pyrrolidine-3-carboxylic acid (PubChem CID 58848751) has the molecular formula C31H42N3O7+ and a molecular weight of 568.69 g/mol. Its IUPAC name is (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-(1-methylpyridin-1-ium-3-yl)amino]-2-oxoethyl]-2-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-(1-methylpyridin-1-ium-3-yl)amino]-2-oxoethyl]-2-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 58848751
• Molecular Formula: C31H42N3O7+
• Molecular Weight: 568.69 g/mol
• Exact Mass: 568.30
• IUPAC Name: (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-(1-methylpyridin-1-ium-3-yl)amino]-2-oxoethyl]-2-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CC(C)(C)C1OCCO1)c1ccc[n+](C)c1
• InChI: InChI=1S/C31H41N3O7/c1-5-6-12-34(22-8-7-11-32(4)17-22)27(35)19-33-18-23(21-9-10-25-26(15-21)41-20-40-25)28(29(36)37)24(33)16-31(2,3)30-38-13-14-39-30/h7-11,15,17,23-24,28,30H,5-6,12-14,16,18-20H2,1-4H3/p+1/t23-,24+,28-/m1/s1
• InChIKey: RTMRUSGIGOBQCI-FMGHJNRGSA-O
• XLogP: 3.33
• TPSA: 101.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.69
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-(1-methylpyridin-1-ium-3-yl)amino]-2-oxoethyl]-2-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]pyrrolidine-3-carboxylic acid (CID 58848751) is (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-(1-methylpyridin-1-ium-3-yl)amino]-2-oxoethyl]-2-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]pyrrolidine-3-carboxylic acid.

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

The canonical SMILES for (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-(1-methylpyridin-1-ium-3-yl)amino]-2-oxoethyl]-2-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]pyrrolidine-3-carboxylic acid is CCCCN(C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CC(C)(C)C1OCCO1)c1ccc[n+](C)c1.

What is the InChIKey of (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-(1-methylpyridin-1-ium-3-yl)amino]-2-oxoethyl]-2-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]pyrrolidine-3-carboxylic acid?

The InChIKey is RTMRUSGIGOBQCI-FMGHJNRGSA-O. The full InChI is InChI=1S/C31H41N3O7/c1-5-6-12-34(22-8-7-11-32(4)17-22)27(35)19-33-18-23(21-9-10-25-26(15-21)41-20-40-25)28(29(36)37)24(33)16-31(2,3)30-38-13-14-39-30/h7-11,15,17,23-24,28,30H,5-6,12-14,16,18-20H2,1-4H3/p+1/t23-,24+,28-/m1/s1.

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

(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-(1-methylpyridin-1-ium-3-yl)amino]-2-oxoethyl]-2-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]pyrrolidine-3-carboxylic acid has a molecular weight of 568.69 g/mol, XLogP of 3.33, 11 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)-1-[2-[butyl-(1-methylpyridin-1-ium-3-yl)amino]-2-oxoethyl]-2-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 58848751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).