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

C33H47N3O7 — CID 71107729

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

(2S,3R,4S)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[[2-(hydroxymethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 71107729) has the molecular formula C33H47N3O7 and a molecular weight of 597.75 g/mol. Its IUPAC name is (2S,3R,4S)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[[2-(hydroxymethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3R,4S)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[[2-(hydroxymethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 71107729
• Molecular Formula: C33H47N3O7
• Molecular Weight: 597.75 g/mol
• Exact Mass: 597.34
• IUPAC Name: (2S,3R,4S)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[[2-(hydroxymethyl)phenyl]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]1Cc1ccccc1CO
• InChI: InChI=1S/C33H47N3O7/c1-4-5-13-35(14-9-8-12-34(2)3)30(39)19-36-18-27(25-15-26(21-38)32-29(17-25)42-22-43-32)31(33(40)41)28(36)16-23-10-6-7-11-24(23)20-37/h6-7,10-11,15,17,27-28,31,37-38H,4-5,8-9,12-14,16,18-22H2,1-3H3,(H,40,41)/t27-,28+,31-/m1/s1
• InChIKey: JEXVVLACRQUFGX-CKIYMEHHSA-N
• XLogP: 3.08
• TPSA: 123.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.75
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	3
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,3R,4S)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[[2-(hydroxymethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of (2S,3R,4S)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[[2-(hydroxymethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid (CID 71107729) is (2S,3R,4S)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[[2-(hydroxymethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid.

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

The canonical SMILES for (2S,3R,4S)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[[2-(hydroxymethyl)phenyl]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]1Cc1ccccc1CO.

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

The InChIKey is JEXVVLACRQUFGX-CKIYMEHHSA-N. The full InChI is InChI=1S/C33H47N3O7/c1-4-5-13-35(14-9-8-12-34(2)3)30(39)19-36-18-27(25-15-26(21-38)32-29(17-25)42-22-43-32)31(33(40)41)28(36)16-23-10-6-7-11-24(23)20-37/h6-7,10-11,15,17,27-28,31,37-38H,4-5,8-9,12-14,16,18-22H2,1-3H3,(H,40,41)/t27-,28+,31-/m1/s1.

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

(2S,3R,4S)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[[2-(hydroxymethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 597.75 g/mol, XLogP of 3.08, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[[2-(hydroxymethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 71107729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).