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

C31H43N3O8 — CID 58847908

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

(2R,3R,4S)-1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[(2-methoxyphenoxy)methyl]pyrrolidine-3-carboxylic acid (PubChem CID 58847908) has the molecular formula C31H43N3O8 and a molecular weight of 585.70 g/mol. Its IUPAC name is (2R,3R,4S)-1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[(2-methoxyphenoxy)methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2R,3R,4S)-1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[(2-methoxyphenoxy)methyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 58847908
• Molecular Formula: C31H43N3O8
• Molecular Weight: 585.70 g/mol
• Exact Mass: 585.31
• IUPAC Name: (2R,3R,4S)-1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[(2-methoxyphenoxy)methyl]pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(CCCCN)C(=O)CN1C[C@H](c2cc(OC)c3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1COc1ccccc1OC
• InChI: InChI=1S/C31H43N3O8/c1-4-5-13-33(14-9-8-12-32)28(35)18-34-17-22(21-15-26(39-3)30-27(16-21)41-20-42-30)29(31(36)37)23(34)19-40-25-11-7-6-10-24(25)38-2/h6-7,10-11,15-16,22-23,29H,4-5,8-9,12-14,17-20,32H2,1-3H3,(H,36,37)/t22-,23+,29-/m1/s1
• InChIKey: OPWAXUUJLNFIHR-RLPNJSHFSA-N
• XLogP: 3.35
• TPSA: 133.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.70
LogP ≤ 5	3.35
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-[4-aminobutyl(butyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[(2-methoxyphenoxy)methyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of (2R,3R,4S)-1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[(2-methoxyphenoxy)methyl]pyrrolidine-3-carboxylic acid (CID 58847908) is (2R,3R,4S)-1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[(2-methoxyphenoxy)methyl]pyrrolidine-3-carboxylic acid.

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

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

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

The InChIKey is OPWAXUUJLNFIHR-RLPNJSHFSA-N. The full InChI is InChI=1S/C31H43N3O8/c1-4-5-13-33(14-9-8-12-32)28(35)18-34-17-22(21-15-26(39-3)30-27(16-21)41-20-42-30)29(31(36)37)23(34)19-40-25-11-7-6-10-24(25)38-2/h6-7,10-11,15-16,22-23,29H,4-5,8-9,12-14,17-20,32H2,1-3H3,(H,36,37)/t22-,23+,29-/m1/s1.

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

(2R,3R,4S)-1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[(2-methoxyphenoxy)methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 585.70 g/mol, XLogP of 3.35, 16 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-[4-aminobutyl(butyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[(2-methoxyphenoxy)methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 58847908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).