(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]pyrrolidine-3-carboxylic acid

C31H48N4O6 — CID 58848115

About (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]pyrrolidine-3-carboxylic acid

(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]pyrrolidine-3-carboxylic acid (PubChem CID 58848115) has the molecular formula C31H48N4O6 and a molecular weight of 572.75 g/mol. Its IUPAC name is (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 58848115
• Molecular Formula: C31H48N4O6
• Molecular Weight: 572.75 g/mol
• Exact Mass: 572.36
• IUPAC Name: (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(CCCCN(C)C)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCCN1CCCC1=O
• InChI: InChI=1S/C31H48N4O6/c1-4-5-15-34(16-7-6-14-32(2)3)29(37)21-35-20-24(23-12-13-26-27(19-23)41-22-40-26)30(31(38)39)25(35)10-8-17-33-18-9-11-28(33)36/h12-13,19,24-25,30H,4-11,14-18,20-22H2,1-3H3,(H,38,39)/t24-,25+,30-/m1/s1
• InChIKey: OIVCGXVMOGBYTQ-UNHDOIQYSA-N
• XLogP: 3.26
• TPSA: 102.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.75
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]pyrrolidine-3-carboxylic acid (CID 58848115) is (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]pyrrolidine-3-carboxylic acid.

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

The canonical SMILES for (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]pyrrolidine-3-carboxylic acid is CCCCN(CCCCN(C)C)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCCN1CCCC1=O.

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

The InChIKey is OIVCGXVMOGBYTQ-UNHDOIQYSA-N. The full InChI is InChI=1S/C31H48N4O6/c1-4-5-15-34(16-7-6-14-32(2)3)29(37)21-35-20-24(23-12-13-26-27(19-23)41-22-40-26)30(31(38)39)25(35)10-8-17-33-18-9-11-28(33)36/h12-13,19,24-25,30H,4-11,14-18,20-22H2,1-3H3,(H,38,39)/t24-,25+,30-/m1/s1.

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

(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]pyrrolidine-3-carboxylic acid has a molecular weight of 572.75 g/mol, XLogP of 3.26, 16 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-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 58848115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).