(2S,4S)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[3-(2-oxopyrrolidin-1-yl)propyl]pyrrolidine-3-carboxylic acid

C32H50N4O7 — CID 54055862

About (2S,4S)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[3-(2-oxopyrrolidin-1-yl)propyl]pyrrolidine-3-carboxylic acid

(2S,4S)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[3-(2-oxopyrrolidin-1-yl)propyl]pyrrolidine-3-carboxylic acid (PubChem CID 54055862) has the molecular formula C32H50N4O7 and a molecular weight of 602.77 g/mol. Its IUPAC name is (2S,4S)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[3-(2-oxopyrrolidin-1-yl)propyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4S)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[3-(2-oxopyrrolidin-1-yl)propyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 54055862
• Molecular Formula: C32H50N4O7
• Molecular Weight: 602.77 g/mol
• Exact Mass: 602.37
• IUPAC Name: (2S,4S)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[3-(2-oxopyrrolidin-1-yl)propyl]pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(CCCCN(C)C)C(=O)CN1C[C@H](c2cc(OC)c3c(c2)OCO3)C(C(=O)O)[C@@H]1CCCN1CCCC1=O
• InChI: InChI=1S/C32H50N4O7/c1-5-6-14-35(15-8-7-13-33(2)3)29(38)21-36-20-24(23-18-26(41-4)31-27(19-23)42-22-43-31)30(32(39)40)25(36)11-9-16-34-17-10-12-28(34)37/h18-19,24-25,30H,5-17,20-22H2,1-4H3,(H,39,40)/t24-,25+,30?/m1/s1
• InChIKey: LWEYFNHIPAWSBZ-SVYDGNIISA-N
• XLogP: 3.27
• TPSA: 112.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.77
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S,4S)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[3-(2-oxopyrrolidin-1-yl)propyl]pyrrolidine-3-carboxylic acid (CID 54055862) is (2S,4S)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[3-(2-oxopyrrolidin-1-yl)propyl]pyrrolidine-3-carboxylic acid.

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

The canonical SMILES for (2S,4S)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[3-(2-oxopyrrolidin-1-yl)propyl]pyrrolidine-3-carboxylic acid is CCCCN(CCCCN(C)C)C(=O)CN1C[C@H](c2cc(OC)c3c(c2)OCO3)C(C(=O)O)[C@@H]1CCCN1CCCC1=O.

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

The InChIKey is LWEYFNHIPAWSBZ-SVYDGNIISA-N. The full InChI is InChI=1S/C32H50N4O7/c1-5-6-14-35(15-8-7-13-33(2)3)29(38)21-36-20-24(23-18-26(41-4)31-27(19-23)42-22-43-31)30(32(39)40)25(36)11-9-16-34-17-10-12-28(34)37/h18-19,24-25,30H,5-17,20-22H2,1-4H3,(H,39,40)/t24-,25+,30?/m1/s1.

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

(2S,4S)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[3-(2-oxopyrrolidin-1-yl)propyl]pyrrolidine-3-carboxylic acid has a molecular weight of 602.77 g/mol, XLogP of 3.27, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[3-(2-oxopyrrolidin-1-yl)propyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 54055862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).