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

C29H42N4O6 — CID 54205391

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

(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-2-[2-(1,3-oxazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 54205391) has the molecular formula C29H42N4O6 and a molecular weight of 542.68 g/mol. Its IUPAC name is (2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-2-[2-(1,3-oxazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-2-[2-(1,3-oxazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 54205391
• Molecular Formula: C29H42N4O6
• Molecular Weight: 542.68 g/mol
• Exact Mass: 542.31
• IUPAC Name: (2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-2-[2-(1,3-oxazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(CCCCN(C)C)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1CCc1ncco1
• InChI: InChI=1S/C29H42N4O6/c1-4-5-14-32(15-7-6-13-31(2)3)27(34)19-33-18-22(21-8-10-24-25(17-21)39-20-38-24)28(29(35)36)23(33)9-11-26-30-12-16-37-26/h8,10,12,16-17,22-23,28H,4-7,9,11,13-15,18-20H2,1-3H3,(H,35,36)/t22-,23-,28+/m1/s1
• InChIKey: PSDGRYSKMGWIHF-MRJKTFCFSA-N
• XLogP: 3.48
• TPSA: 108.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.68
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	1
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 (2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-2-[2-(1,3-oxazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of (2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-2-[2-(1,3-oxazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid (CID 54205391) is (2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-2-[2-(1,3-oxazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid.

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

The canonical SMILES for (2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-2-[2-(1,3-oxazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid is CCCCN(CCCCN(C)C)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1CCc1ncco1.

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

The InChIKey is PSDGRYSKMGWIHF-MRJKTFCFSA-N. The full InChI is InChI=1S/C29H42N4O6/c1-4-5-14-32(15-7-6-13-31(2)3)27(34)19-33-18-22(21-8-10-24-25(17-21)39-20-38-24)28(29(35)36)23(33)9-11-26-30-12-16-37-26/h8,10,12,16-17,22-23,28H,4-7,9,11,13-15,18-20H2,1-3H3,(H,35,36)/t22-,23-,28+/m1/s1.

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

(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-2-[2-(1,3-oxazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 542.68 g/mol, XLogP of 3.48, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-2-[2-(1,3-oxazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 54205391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).