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

C35H47N4O5+ — CID 58848150

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

[3-[butyl-[2-[(2S,3R,4S)-3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(5-methyl-1,3-oxazol-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium (PubChem CID 58848150) has the molecular formula C35H47N4O5+ and a molecular weight of 603.78 g/mol. Its IUPAC name is [3-[butyl-[2-[(2S,3R,4S)-3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(5-methyl-1,3-oxazol-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium.

Molecular Properties

• Compound Name: [3-[butyl-[2-[(2S,3R,4S)-3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(5-methyl-1,3-oxazol-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium
• PubChem CID: 58848150
• Molecular Formula: C35H47N4O5+
• Molecular Weight: 603.78 g/mol
• Exact Mass: 603.35
• IUPAC Name: [3-[butyl-[2-[(2S,3R,4S)-3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(5-methyl-1,3-oxazol-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium
• SMILES: CCCCN(C(=O)CN1C[C@H](c2ccc3c(c2)CCO3)[C@@H](C(=O)O)[C@@H]1CCc1ncc(C)o1)c1cccc(C[N+](C)(C)C)c1
• InChI: InChI=1S/C35H46N4O5/c1-6-7-16-38(28-10-8-9-25(18-28)23-39(3,4)5)33(40)22-37-21-29(26-11-13-31-27(19-26)15-17-43-31)34(35(41)42)30(37)12-14-32-36-20-24(2)44-32/h8-11,13,18-20,29-30,34H,6-7,12,14-17,21-23H2,1-5H3/p+1/t29-,30+,34-/m1/s1
• InChIKey: CDLSDVNAOYHWQX-LMGJUQTBSA-O
• XLogP: 5.06
• TPSA: 96.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.78
LogP ≤ 5	5.06
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-[butyl-[2-[(2S,3R,4S)-3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(5-methyl-1,3-oxazol-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium?

The IUPAC name of [3-[butyl-[2-[(2S,3R,4S)-3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(5-methyl-1,3-oxazol-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium (CID 58848150) is [3-[butyl-[2-[(2S,3R,4S)-3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(5-methyl-1,3-oxazol-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium.

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

The canonical SMILES for [3-[butyl-[2-[(2S,3R,4S)-3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(5-methyl-1,3-oxazol-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium is CCCCN(C(=O)CN1C[C@H](c2ccc3c(c2)CCO3)[C@@H](C(=O)O)[C@@H]1CCc1ncc(C)o1)c1cccc(C[N+](C)(C)C)c1.

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

The InChIKey is CDLSDVNAOYHWQX-LMGJUQTBSA-O. The full InChI is InChI=1S/C35H46N4O5/c1-6-7-16-38(28-10-8-9-25(18-28)23-39(3,4)5)33(40)22-37-21-29(26-11-13-31-27(19-26)15-17-43-31)34(35(41)42)30(37)12-14-32-36-20-24(2)44-32/h8-11,13,18-20,29-30,34H,6-7,12,14-17,21-23H2,1-5H3/p+1/t29-,30+,34-/m1/s1.

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

[3-[butyl-[2-[(2S,3R,4S)-3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(5-methyl-1,3-oxazol-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium has a molecular weight of 603.78 g/mol, XLogP of 5.06, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[butyl-[2-[(2S,3R,4S)-3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(5-methyl-1,3-oxazol-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium is sourced from PubChem (CID 58848150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).