[3-[[2-[(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-3-carboxy-2-[2-(3,3-dimethyl-2-oxopyrrolidin-1-yl)ethyl]pyrrolidin-1-yl]acetyl]-butylamino]phenyl]methyl-trimethylazanium

C36H51N4O6+ — CID 58847996

About [3-[[2-[(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-3-carboxy-2-[2-(3,3-dimethyl-2-oxopyrrolidin-1-yl)ethyl]pyrrolidin-1-yl]acetyl]-butylamino]phenyl]methyl-trimethylazanium

[3-[[2-[(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-3-carboxy-2-[2-(3,3-dimethyl-2-oxopyrrolidin-1-yl)ethyl]pyrrolidin-1-yl]acetyl]-butylamino]phenyl]methyl-trimethylazanium (PubChem CID 58847996) has the molecular formula C36H51N4O6+ and a molecular weight of 635.83 g/mol. Its IUPAC name is [3-[[2-[(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-3-carboxy-2-[2-(3,3-dimethyl-2-oxopyrrolidin-1-yl)ethyl]pyrrolidin-1-yl]acetyl]-butylamino]phenyl]methyl-trimethylazanium.

Molecular Properties

• Compound Name: [3-[[2-[(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-3-carboxy-2-[2-(3,3-dimethyl-2-oxopyrrolidin-1-yl)ethyl]pyrrolidin-1-yl]acetyl]-butylamino]phenyl]methyl-trimethylazanium
• PubChem CID: 58847996
• Molecular Formula: C36H51N4O6+
• Molecular Weight: 635.83 g/mol
• Exact Mass: 635.38
• IUPAC Name: [3-[[2-[(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-3-carboxy-2-[2-(3,3-dimethyl-2-oxopyrrolidin-1-yl)ethyl]pyrrolidin-1-yl]acetyl]-butylamino]phenyl]methyl-trimethylazanium
• SMILES: CCCCN(C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCN1CCC(C)(C)C1=O)c1cccc(C[N+](C)(C)C)c1
• InChI: InChI=1S/C36H50N4O6/c1-7-8-16-39(27-11-9-10-25(19-27)23-40(4,5)6)32(41)22-38-21-28(26-12-13-30-31(20-26)46-24-45-30)33(34(42)43)29(38)14-17-37-18-15-36(2,3)35(37)44/h9-13,19-20,28-29,33H,7-8,14-18,21-24H2,1-6H3/p+1/t28-,29+,33-/m1/s1
• InChIKey: DGVDTUHXZNVQFR-ZLWRCJDJSA-O
• XLogP: 4.57
• TPSA: 99.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.83
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[[2-[(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-3-carboxy-2-[2-(3,3-dimethyl-2-oxopyrrolidin-1-yl)ethyl]pyrrolidin-1-yl]acetyl]-butylamino]phenyl]methyl-trimethylazanium?

The IUPAC name of [3-[[2-[(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-3-carboxy-2-[2-(3,3-dimethyl-2-oxopyrrolidin-1-yl)ethyl]pyrrolidin-1-yl]acetyl]-butylamino]phenyl]methyl-trimethylazanium (CID 58847996) is [3-[[2-[(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-3-carboxy-2-[2-(3,3-dimethyl-2-oxopyrrolidin-1-yl)ethyl]pyrrolidin-1-yl]acetyl]-butylamino]phenyl]methyl-trimethylazanium.

What is the SMILES notation for [3-[[2-[(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-3-carboxy-2-[2-(3,3-dimethyl-2-oxopyrrolidin-1-yl)ethyl]pyrrolidin-1-yl]acetyl]-butylamino]phenyl]methyl-trimethylazanium?

The canonical SMILES for [3-[[2-[(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-3-carboxy-2-[2-(3,3-dimethyl-2-oxopyrrolidin-1-yl)ethyl]pyrrolidin-1-yl]acetyl]-butylamino]phenyl]methyl-trimethylazanium is CCCCN(C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCN1CCC(C)(C)C1=O)c1cccc(C[N+](C)(C)C)c1.

What is the InChIKey of [3-[[2-[(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-3-carboxy-2-[2-(3,3-dimethyl-2-oxopyrrolidin-1-yl)ethyl]pyrrolidin-1-yl]acetyl]-butylamino]phenyl]methyl-trimethylazanium?

The InChIKey is DGVDTUHXZNVQFR-ZLWRCJDJSA-O. The full InChI is InChI=1S/C36H50N4O6/c1-7-8-16-39(27-11-9-10-25(19-27)23-40(4,5)6)32(41)22-38-21-28(26-12-13-30-31(20-26)46-24-45-30)33(34(42)43)29(38)14-17-37-18-15-36(2,3)35(37)44/h9-13,19-20,28-29,33H,7-8,14-18,21-24H2,1-6H3/p+1/t28-,29+,33-/m1/s1.

What are the key properties of [3-[[2-[(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-3-carboxy-2-[2-(3,3-dimethyl-2-oxopyrrolidin-1-yl)ethyl]pyrrolidin-1-yl]acetyl]-butylamino]phenyl]methyl-trimethylazanium?

[3-[[2-[(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-3-carboxy-2-[2-(3,3-dimethyl-2-oxopyrrolidin-1-yl)ethyl]pyrrolidin-1-yl]acetyl]-butylamino]phenyl]methyl-trimethylazanium has a molecular weight of 635.83 g/mol, XLogP of 4.57, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[2-[(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-3-carboxy-2-[2-(3,3-dimethyl-2-oxopyrrolidin-1-yl)ethyl]pyrrolidin-1-yl]acetyl]-butylamino]phenyl]methyl-trimethylazanium is sourced from PubChem (CID 58847996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).