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

C31H51N3O5 — CID 10311829

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

(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-2-(2,2-dimethylpentyl)pyrrolidine-3-carboxylic acid (PubChem CID 10311829) has the molecular formula C31H51N3O5 and a molecular weight of 545.77 g/mol. Its IUPAC name is (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-2-(2,2-dimethylpentyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-2-(2,2-dimethylpentyl)pyrrolidine-3-carboxylic acid
• PubChem CID: 10311829
• Molecular Formula: C31H51N3O5
• Molecular Weight: 545.77 g/mol
• Exact Mass: 545.38
• IUPAC Name: (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-2-(2,2-dimethylpentyl)pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(CCCCN(C)C)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CC(C)(C)CCC
• InChI: InChI=1S/C31H51N3O5/c1-7-9-16-33(17-11-10-15-32(5)6)28(35)21-34-20-24(23-12-13-26-27(18-23)39-22-38-26)29(30(36)37)25(34)19-31(3,4)14-8-2/h12-13,18,24-25,29H,7-11,14-17,19-22H2,1-6H3,(H,36,37)/t24-,25+,29-/m1/s1
• InChIKey: FGNALQZJPNQXSR-BEYSDYMESA-N
• XLogP: 5.07
• TPSA: 82.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.77
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-2-(2,2-dimethylpentyl)pyrrolidine-3-carboxylic acid?

The IUPAC name of (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-2-(2,2-dimethylpentyl)pyrrolidine-3-carboxylic acid (CID 10311829) is (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-2-(2,2-dimethylpentyl)pyrrolidine-3-carboxylic acid.

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

The canonical SMILES for (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-2-(2,2-dimethylpentyl)pyrrolidine-3-carboxylic acid is CCCCN(CCCCN(C)C)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CC(C)(C)CCC.

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

The InChIKey is FGNALQZJPNQXSR-BEYSDYMESA-N. The full InChI is InChI=1S/C31H51N3O5/c1-7-9-16-33(17-11-10-15-32(5)6)28(35)21-34-20-24(23-12-13-26-27(18-23)39-22-38-26)29(30(36)37)25(34)19-31(3,4)14-8-2/h12-13,18,24-25,29H,7-11,14-17,19-22H2,1-6H3,(H,36,37)/t24-,25+,29-/m1/s1.

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

(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-2-(2,2-dimethylpentyl)pyrrolidine-3-carboxylic acid has a molecular weight of 545.77 g/mol, XLogP of 5.07, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-2-(2,2-dimethylpentyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 10311829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).