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

C38H47N4O6+ — CID 58848284

About [3-[[2-[(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-3-carboxy-2-[2-(3-oxo-1H-isoindol-2-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-oxo-1H-isoindol-2-yl)ethyl]pyrrolidin-1-yl]acetyl]-butylamino]phenyl]methyl-trimethylazanium (PubChem CID 58848284) has the molecular formula C38H47N4O6+ and a molecular weight of 655.82 g/mol. Its IUPAC name is [3-[[2-[(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-3-carboxy-2-[2-(3-oxo-1H-isoindol-2-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-oxo-1H-isoindol-2-yl)ethyl]pyrrolidin-1-yl]acetyl]-butylamino]phenyl]methyl-trimethylazanium
• PubChem CID: 58848284
• Molecular Formula: C38H47N4O6+
• Molecular Weight: 655.82 g/mol
• Exact Mass: 655.35
• IUPAC Name: [3-[[2-[(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-3-carboxy-2-[2-(3-oxo-1H-isoindol-2-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]1CCN1Cc2ccccc2C1=O)c1cccc(C[N+](C)(C)C)c1
• InChI: InChI=1S/C38H46N4O6/c1-5-6-17-41(29-12-9-10-26(19-29)24-42(2,3)4)35(43)23-40-22-31(27-14-15-33-34(20-27)48-25-47-33)36(38(45)46)32(40)16-18-39-21-28-11-7-8-13-30(28)37(39)44/h7-15,19-20,31-32,36H,5-6,16-18,21-25H2,1-4H3/p+1/t31-,32+,36-/m1/s1
• InChIKey: YBLYSGBBRVQMAR-FFTPJAJHSA-O
• XLogP: 4.97
• TPSA: 99.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	655.82
LogP ≤ 5	4.97
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-oxo-1H-isoindol-2-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-oxo-1H-isoindol-2-yl)ethyl]pyrrolidin-1-yl]acetyl]-butylamino]phenyl]methyl-trimethylazanium (CID 58848284) is [3-[[2-[(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-3-carboxy-2-[2-(3-oxo-1H-isoindol-2-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-oxo-1H-isoindol-2-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-oxo-1H-isoindol-2-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]1CCN1Cc2ccccc2C1=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-oxo-1H-isoindol-2-yl)ethyl]pyrrolidin-1-yl]acetyl]-butylamino]phenyl]methyl-trimethylazanium?

The InChIKey is YBLYSGBBRVQMAR-FFTPJAJHSA-O. The full InChI is InChI=1S/C38H46N4O6/c1-5-6-17-41(29-12-9-10-26(19-29)24-42(2,3)4)35(43)23-40-22-31(27-14-15-33-34(20-27)48-25-47-33)36(38(45)46)32(40)16-18-39-21-28-11-7-8-13-30(28)37(39)44/h7-15,19-20,31-32,36H,5-6,16-18,21-25H2,1-4H3/p+1/t31-,32+,36-/m1/s1.

What are the key properties of [3-[[2-[(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-3-carboxy-2-[2-(3-oxo-1H-isoindol-2-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-oxo-1H-isoindol-2-yl)ethyl]pyrrolidin-1-yl]acetyl]-butylamino]phenyl]methyl-trimethylazanium has a molecular weight of 655.82 g/mol, XLogP of 4.97, 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-oxo-1H-isoindol-2-yl)ethyl]pyrrolidin-1-yl]acetyl]-butylamino]phenyl]methyl-trimethylazanium is sourced from PubChem (CID 58848284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).