(2S,3R,4S)-1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-(2,2-dimethylpent-3-enyl)pyrrolidine-3-carboxylic acid

C29H45N3O5 — CID 91003862

About (2S,3R,4S)-1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-(2,2-dimethylpent-3-enyl)pyrrolidine-3-carboxylic acid

(2S,3R,4S)-1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-(2,2-dimethylpent-3-enyl)pyrrolidine-3-carboxylic acid (PubChem CID 91003862) has the molecular formula C29H45N3O5 and a molecular weight of 515.70 g/mol. Its IUPAC name is (2S,3R,4S)-1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-(2,2-dimethylpent-3-enyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3R,4S)-1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-(2,2-dimethylpent-3-enyl)pyrrolidine-3-carboxylic acid
• PubChem CID: 91003862
• Molecular Formula: C29H45N3O5
• Molecular Weight: 515.70 g/mol
• Exact Mass: 515.34
• IUPAC Name: (2S,3R,4S)-1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-(2,2-dimethylpent-3-enyl)pyrrolidine-3-carboxylic acid
• SMILES: CC=CC(C)(C)C[C@H]1[C@H](C(=O)O)[C@@H](c2ccc3c(c2)OCO3)CN1CC(=O)N(CCCC)CCCCN
• InChI: InChI=1S/C29H45N3O5/c1-5-7-14-31(15-9-8-13-30)26(33)19-32-18-22(21-10-11-24-25(16-21)37-20-36-24)27(28(34)35)23(32)17-29(3,4)12-6-2/h6,10-12,16,22-23,27H,5,7-9,13-15,17-20,30H2,1-4H3,(H,34,35)/t22-,23+,27-/m1/s1
• InChIKey: WPGIGABAWMGVJN-QSEAXJEQSA-N
• XLogP: 4.24
• TPSA: 105.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.70
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-(2,2-dimethylpent-3-enyl)pyrrolidine-3-carboxylic acid?

The IUPAC name of (2S,3R,4S)-1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-(2,2-dimethylpent-3-enyl)pyrrolidine-3-carboxylic acid (CID 91003862) is (2S,3R,4S)-1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-(2,2-dimethylpent-3-enyl)pyrrolidine-3-carboxylic acid.

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

The canonical SMILES for (2S,3R,4S)-1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-(2,2-dimethylpent-3-enyl)pyrrolidine-3-carboxylic acid is CC=CC(C)(C)C[C@H]1[C@H](C(=O)O)[C@@H](c2ccc3c(c2)OCO3)CN1CC(=O)N(CCCC)CCCCN.

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

The InChIKey is WPGIGABAWMGVJN-QSEAXJEQSA-N. The full InChI is InChI=1S/C29H45N3O5/c1-5-7-14-31(15-9-8-13-30)26(33)19-32-18-22(21-10-11-24-25(16-21)37-20-36-24)27(28(34)35)23(32)17-29(3,4)12-6-2/h6,10-12,16,22-23,27H,5,7-9,13-15,17-20,30H2,1-4H3,(H,34,35)/t22-,23+,27-/m1/s1.

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

(2S,3R,4S)-1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-(2,2-dimethylpent-3-enyl)pyrrolidine-3-carboxylic acid has a molecular weight of 515.70 g/mol, XLogP of 4.24, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S)-1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-(2,2-dimethylpent-3-enyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 91003862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).