(2R,3R,4S)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[(2-methoxyphenoxy)methyl]pyrrolidine-3-carboxylic acid

C33H47N3O8 — CID 71107238

About (2R,3R,4S)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[(2-methoxyphenoxy)methyl]pyrrolidine-3-carboxylic acid

(2R,3R,4S)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[(2-methoxyphenoxy)methyl]pyrrolidine-3-carboxylic acid (PubChem CID 71107238) has the molecular formula C33H47N3O8 and a molecular weight of 613.75 g/mol. Its IUPAC name is (2R,3R,4S)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[(2-methoxyphenoxy)methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2R,3R,4S)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[(2-methoxyphenoxy)methyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 71107238
• Molecular Formula: C33H47N3O8
• Molecular Weight: 613.75 g/mol
• Exact Mass: 613.34
• IUPAC Name: (2R,3R,4S)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[(2-methoxyphenoxy)methyl]pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(CCCCN(C)C)C(=O)CN1C[C@H](c2cc(CO)c3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1COc1ccccc1OC
• InChI: InChI=1S/C33H47N3O8/c1-5-6-14-35(15-10-9-13-34(2)3)30(38)19-36-18-25(23-16-24(20-37)32-29(17-23)43-22-44-32)31(33(39)40)26(36)21-42-28-12-8-7-11-27(28)41-4/h7-8,11-12,16-17,25-26,31,37H,5-6,9-10,13-15,18-22H2,1-4H3,(H,39,40)/t25-,26+,31-/m1/s1
• InChIKey: BGGLTYBAFQSPHI-BIWUZHOCSA-N
• XLogP: 3.43
• TPSA: 121.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.75
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2R,3R,4S)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[(2-methoxyphenoxy)methyl]pyrrolidine-3-carboxylic acid (CID 71107238) is (2R,3R,4S)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[(2-methoxyphenoxy)methyl]pyrrolidine-3-carboxylic acid.

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

The canonical SMILES for (2R,3R,4S)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[(2-methoxyphenoxy)methyl]pyrrolidine-3-carboxylic acid is CCCCN(CCCCN(C)C)C(=O)CN1C[C@H](c2cc(CO)c3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1COc1ccccc1OC.

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

The InChIKey is BGGLTYBAFQSPHI-BIWUZHOCSA-N. The full InChI is InChI=1S/C33H47N3O8/c1-5-6-14-35(15-10-9-13-34(2)3)30(38)19-36-18-25(23-16-24(20-37)32-29(17-23)43-22-44-32)31(33(39)40)26(36)21-42-28-12-8-7-11-27(28)41-4/h7-8,11-12,16-17,25-26,31,37H,5-6,9-10,13-15,18-22H2,1-4H3,(H,39,40)/t25-,26+,31-/m1/s1.

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

(2R,3R,4S)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[(2-methoxyphenoxy)methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 613.75 g/mol, XLogP of 3.43, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[(2-methoxyphenoxy)methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 71107238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).