(2S,4S)-1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-oxo-1-pyridinyl)ethyl]pyrrolidine-3-carboxylic acid

C30H42N4O7 — CID 54039520

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

(2S,4S)-1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-oxo-1-pyridinyl)ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 54039520) has the molecular formula C30H42N4O7 and a molecular weight of 570.69 g/mol. Its IUPAC name is (2S,4S)-1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-oxo-1-pyridinyl)ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4S)-1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-oxo-1-pyridinyl)ethyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 54039520
• Molecular Formula: C30H42N4O7
• Molecular Weight: 570.69 g/mol
• Exact Mass: 570.31
• IUPAC Name: (2S,4S)-1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-oxo-1-pyridinyl)ethyl]pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(CCCCN)C(=O)CN1C[C@H](c2cc(OC)c3c(c2)OCO3)C(C(=O)O)[C@@H]1CCn1ccccc1=O
• InChI: InChI=1S/C30H42N4O7/c1-3-4-12-32(14-8-6-11-31)27(36)19-34-18-22(21-16-24(39-2)29-25(17-21)40-20-41-29)28(30(37)38)23(34)10-15-33-13-7-5-9-26(33)35/h5,7,9,13,16-17,22-23,28H,3-4,6,8,10-12,14-15,18-20,31H2,1-2H3,(H,37,38)/t22-,23+,28?/m1/s1
• InChIKey: LLIYSSMMOQXQDG-UNFSCDGZSA-N
• XLogP: 2.51
• TPSA: 136.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.69
LogP ≤ 5	2.51
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 (2S,4S)-1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-oxo-1-pyridinyl)ethyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of (2S,4S)-1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-oxo-1-pyridinyl)ethyl]pyrrolidine-3-carboxylic acid (CID 54039520) is (2S,4S)-1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-oxo-1-pyridinyl)ethyl]pyrrolidine-3-carboxylic acid.

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

The canonical SMILES for (2S,4S)-1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-oxo-1-pyridinyl)ethyl]pyrrolidine-3-carboxylic acid is CCCCN(CCCCN)C(=O)CN1C[C@H](c2cc(OC)c3c(c2)OCO3)C(C(=O)O)[C@@H]1CCn1ccccc1=O.

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

The InChIKey is LLIYSSMMOQXQDG-UNFSCDGZSA-N. The full InChI is InChI=1S/C30H42N4O7/c1-3-4-12-32(14-8-6-11-31)27(36)19-34-18-22(21-16-24(39-2)29-25(17-21)40-20-41-29)28(30(37)38)23(34)10-15-33-13-7-5-9-26(33)35/h5,7,9,13,16-17,22-23,28H,3-4,6,8,10-12,14-15,18-20,31H2,1-2H3,(H,37,38)/t22-,23+,28?/m1/s1.

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

(2S,4S)-1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-oxo-1-pyridinyl)ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 570.69 g/mol, XLogP of 2.51, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-oxo-1-pyridinyl)ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 54039520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).