[3-[[2-[(2S,3R,4S)-2-[2-[acetyl(methyl)amino]ethyl]-4-(1,3-benzodioxol-5-yl)-3-carboxypyrrolidin-1-yl]acetyl]-butylamino]phenyl]methyl-trimethylazanium

C33H47N4O6+ — CID 58848040

About [3-[[2-[(2S,3R,4S)-2-[2-[acetyl(methyl)amino]ethyl]-4-(1,3-benzodioxol-5-yl)-3-carboxypyrrolidin-1-yl]acetyl]-butylamino]phenyl]methyl-trimethylazanium

[3-[[2-[(2S,3R,4S)-2-[2-[acetyl(methyl)amino]ethyl]-4-(1,3-benzodioxol-5-yl)-3-carboxypyrrolidin-1-yl]acetyl]-butylamino]phenyl]methyl-trimethylazanium (PubChem CID 58848040) has the molecular formula C33H47N4O6+ and a molecular weight of 595.76 g/mol. Its IUPAC name is [3-[[2-[(2S,3R,4S)-2-[2-[acetyl(methyl)amino]ethyl]-4-(1,3-benzodioxol-5-yl)-3-carboxypyrrolidin-1-yl]acetyl]-butylamino]phenyl]methyl-trimethylazanium.

Molecular Properties

• Compound Name: [3-[[2-[(2S,3R,4S)-2-[2-[acetyl(methyl)amino]ethyl]-4-(1,3-benzodioxol-5-yl)-3-carboxypyrrolidin-1-yl]acetyl]-butylamino]phenyl]methyl-trimethylazanium
• PubChem CID: 58848040
• Molecular Formula: C33H47N4O6+
• Molecular Weight: 595.76 g/mol
• Exact Mass: 595.35
• IUPAC Name: [3-[[2-[(2S,3R,4S)-2-[2-[acetyl(methyl)amino]ethyl]-4-(1,3-benzodioxol-5-yl)-3-carboxypyrrolidin-1-yl]acetyl]-butylamino]phenyl]methyl-trimethylazanium
• SMILES: CCCCN(C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCN(C)C(C)=O)c1cccc(C[N+](C)(C)C)c1
• InChI: InChI=1S/C33H46N4O6/c1-7-8-15-36(26-11-9-10-24(17-26)21-37(4,5)6)31(39)20-35-19-27(25-12-13-29-30(18-25)43-22-42-29)32(33(40)41)28(35)14-16-34(3)23(2)38/h9-13,17-18,27-28,32H,7-8,14-16,19-22H2,1-6H3/p+1/t27-,28+,32-/m1/s1
• InChIKey: FQBWWVWOPDVLAM-BJUSWJRTSA-O
• XLogP: 3.79
• TPSA: 99.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.76
LogP ≤ 5	3.79
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)-2-[2-[acetyl(methyl)amino]ethyl]-4-(1,3-benzodioxol-5-yl)-3-carboxypyrrolidin-1-yl]acetyl]-butylamino]phenyl]methyl-trimethylazanium?

The IUPAC name of [3-[[2-[(2S,3R,4S)-2-[2-[acetyl(methyl)amino]ethyl]-4-(1,3-benzodioxol-5-yl)-3-carboxypyrrolidin-1-yl]acetyl]-butylamino]phenyl]methyl-trimethylazanium (CID 58848040) is [3-[[2-[(2S,3R,4S)-2-[2-[acetyl(methyl)amino]ethyl]-4-(1,3-benzodioxol-5-yl)-3-carboxypyrrolidin-1-yl]acetyl]-butylamino]phenyl]methyl-trimethylazanium.

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

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

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

The InChIKey is FQBWWVWOPDVLAM-BJUSWJRTSA-O. The full InChI is InChI=1S/C33H46N4O6/c1-7-8-15-36(26-11-9-10-24(17-26)21-37(4,5)6)31(39)20-35-19-27(25-12-13-29-30(18-25)43-22-42-29)32(33(40)41)28(35)14-16-34(3)23(2)38/h9-13,17-18,27-28,32H,7-8,14-16,19-22H2,1-6H3/p+1/t27-,28+,32-/m1/s1.

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

[3-[[2-[(2S,3R,4S)-2-[2-[acetyl(methyl)amino]ethyl]-4-(1,3-benzodioxol-5-yl)-3-carboxypyrrolidin-1-yl]acetyl]-butylamino]phenyl]methyl-trimethylazanium has a molecular weight of 595.76 g/mol, XLogP of 3.79, 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)-2-[2-[acetyl(methyl)amino]ethyl]-4-(1,3-benzodioxol-5-yl)-3-carboxypyrrolidin-1-yl]acetyl]-butylamino]phenyl]methyl-trimethylazanium is sourced from PubChem (CID 58848040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).