3-[butyl-[2-[(2S,4S)-3-carboxy-2-[2-(4,4-dimethyl-2-oxopyrrolidin-1-yl)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium

C33H53N4O7+ — CID 54342650

About 3-[butyl-[2-[(2S,4S)-3-carboxy-2-[2-(4,4-dimethyl-2-oxopyrrolidin-1-yl)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium

3-[butyl-[2-[(2S,4S)-3-carboxy-2-[2-(4,4-dimethyl-2-oxopyrrolidin-1-yl)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium (PubChem CID 54342650) has the molecular formula C33H53N4O7+ and a molecular weight of 617.81 g/mol. Its IUPAC name is 3-[butyl-[2-[(2S,4S)-3-carboxy-2-[2-(4,4-dimethyl-2-oxopyrrolidin-1-yl)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium.

Molecular Properties

• Compound Name: 3-[butyl-[2-[(2S,4S)-3-carboxy-2-[2-(4,4-dimethyl-2-oxopyrrolidin-1-yl)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium
• PubChem CID: 54342650
• Molecular Formula: C33H53N4O7+
• Molecular Weight: 617.81 g/mol
• Exact Mass: 617.39
• IUPAC Name: 3-[butyl-[2-[(2S,4S)-3-carboxy-2-[2-(4,4-dimethyl-2-oxopyrrolidin-1-yl)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium
• SMILES: CCCCN(CCC[N+](C)(C)C)C(=O)CN1C[C@H](c2cc(OC)c3c(c2)OCO3)C(C(=O)O)[C@@H]1CCN1CC(C)(C)CC1=O
• InChI: InChI=1S/C33H52N4O7/c1-8-9-12-34(13-10-15-37(4,5)6)29(39)20-36-19-24(23-16-26(42-7)31-27(17-23)43-22-44-31)30(32(40)41)25(36)11-14-35-21-33(2,3)18-28(35)38/h16-17,24-25,30H,8-15,18-22H2,1-7H3/p+1/t24-,25+,30?/m1/s1
• InChIKey: UABZDPBSBNCDLS-SVYDGNIISA-O
• XLogP: 3.27
• TPSA: 108.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.81
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[butyl-[2-[(2S,4S)-3-carboxy-2-[2-(4,4-dimethyl-2-oxopyrrolidin-1-yl)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium?

The IUPAC name of 3-[butyl-[2-[(2S,4S)-3-carboxy-2-[2-(4,4-dimethyl-2-oxopyrrolidin-1-yl)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium (CID 54342650) is 3-[butyl-[2-[(2S,4S)-3-carboxy-2-[2-(4,4-dimethyl-2-oxopyrrolidin-1-yl)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium.

What is the SMILES notation for 3-[butyl-[2-[(2S,4S)-3-carboxy-2-[2-(4,4-dimethyl-2-oxopyrrolidin-1-yl)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium?

The canonical SMILES for 3-[butyl-[2-[(2S,4S)-3-carboxy-2-[2-(4,4-dimethyl-2-oxopyrrolidin-1-yl)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium is CCCCN(CCC[N+](C)(C)C)C(=O)CN1C[C@H](c2cc(OC)c3c(c2)OCO3)C(C(=O)O)[C@@H]1CCN1CC(C)(C)CC1=O.

What is the InChIKey of 3-[butyl-[2-[(2S,4S)-3-carboxy-2-[2-(4,4-dimethyl-2-oxopyrrolidin-1-yl)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium?

The InChIKey is UABZDPBSBNCDLS-SVYDGNIISA-O. The full InChI is InChI=1S/C33H52N4O7/c1-8-9-12-34(13-10-15-37(4,5)6)29(39)20-36-19-24(23-16-26(42-7)31-27(17-23)43-22-44-31)30(32(40)41)25(36)11-14-35-21-33(2,3)18-28(35)38/h16-17,24-25,30H,8-15,18-22H2,1-7H3/p+1/t24-,25+,30?/m1/s1.

What are the key properties of 3-[butyl-[2-[(2S,4S)-3-carboxy-2-[2-(4,4-dimethyl-2-oxopyrrolidin-1-yl)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium?

3-[butyl-[2-[(2S,4S)-3-carboxy-2-[2-(4,4-dimethyl-2-oxopyrrolidin-1-yl)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium has a molecular weight of 617.81 g/mol, XLogP of 3.27, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[butyl-[2-[(2S,4S)-3-carboxy-2-[2-(4,4-dimethyl-2-oxopyrrolidin-1-yl)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium is sourced from PubChem (CID 54342650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).