[3-[butyl-[2-[(2S,4S)-3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(1-hydroxyisoindol-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium

C39H49N4O5+ — CID 54200853

About [3-[butyl-[2-[(2S,4S)-3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(1-hydroxyisoindol-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium

[3-[butyl-[2-[(2S,4S)-3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(1-hydroxyisoindol-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium (PubChem CID 54200853) has the molecular formula C39H49N4O5+ and a molecular weight of 653.84 g/mol. Its IUPAC name is [3-[butyl-[2-[(2S,4S)-3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(1-hydroxyisoindol-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium.

Molecular Properties

• Compound Name: [3-[butyl-[2-[(2S,4S)-3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(1-hydroxyisoindol-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium
• PubChem CID: 54200853
• Molecular Formula: C39H49N4O5+
• Molecular Weight: 653.84 g/mol
• Exact Mass: 653.37
• IUPAC Name: [3-[butyl-[2-[(2S,4S)-3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(1-hydroxyisoindol-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium
• SMILES: CCCCN(C(=O)CN1C[C@H](c2ccc3c(c2)CCO3)C(C(=O)O)[C@@H]1CCn1cc2ccccc2c1O)c1cccc(C[N+](C)(C)C)c1
• InChI: InChI=1S/C39H48N4O5/c1-5-6-18-42(31-12-9-10-27(21-31)26-43(2,3)4)36(44)25-41-24-33(28-14-15-35-29(22-28)17-20-48-35)37(39(46)47)34(41)16-19-40-23-30-11-7-8-13-32(30)38(40)45/h7-15,21-23,33-34,37H,5-6,16-20,24-26H2,1-4H3,(H-,45,46,47)/p+1/t33-,34+,37?/m1/s1
• InChIKey: PPDIFPCYGRYWNA-UFYHVWPESA-O
• XLogP: 5.88
• TPSA: 95.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.84
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
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-[butyl-[2-[(2S,4S)-3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(1-hydroxyisoindol-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium?

The IUPAC name of [3-[butyl-[2-[(2S,4S)-3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(1-hydroxyisoindol-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium (CID 54200853) is [3-[butyl-[2-[(2S,4S)-3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(1-hydroxyisoindol-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium.

What is the SMILES notation for [3-[butyl-[2-[(2S,4S)-3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(1-hydroxyisoindol-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium?

The canonical SMILES for [3-[butyl-[2-[(2S,4S)-3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(1-hydroxyisoindol-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium is CCCCN(C(=O)CN1C[C@H](c2ccc3c(c2)CCO3)C(C(=O)O)[C@@H]1CCn1cc2ccccc2c1O)c1cccc(C[N+](C)(C)C)c1.

What is the InChIKey of [3-[butyl-[2-[(2S,4S)-3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(1-hydroxyisoindol-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium?

The InChIKey is PPDIFPCYGRYWNA-UFYHVWPESA-O. The full InChI is InChI=1S/C39H48N4O5/c1-5-6-18-42(31-12-9-10-27(21-31)26-43(2,3)4)36(44)25-41-24-33(28-14-15-35-29(22-28)17-20-48-35)37(39(46)47)34(41)16-19-40-23-30-11-7-8-13-32(30)38(40)45/h7-15,21-23,33-34,37H,5-6,16-20,24-26H2,1-4H3,(H-,45,46,47)/p+1/t33-,34+,37?/m1/s1.

What are the key properties of [3-[butyl-[2-[(2S,4S)-3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(1-hydroxyisoindol-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium?

[3-[butyl-[2-[(2S,4S)-3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(1-hydroxyisoindol-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium has a molecular weight of 653.84 g/mol, XLogP of 5.88, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[butyl-[2-[(2S,4S)-3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(1-hydroxyisoindol-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium is sourced from PubChem (CID 54200853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).