(2S,3R,4S)-1-[2-[butyl-(1-methylpyridin-1-ium-3-yl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-oxopiperidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid

C32H43N4O5+ — CID 58847677

About (2S,3R,4S)-1-[2-[butyl-(1-methylpyridin-1-ium-3-yl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-oxopiperidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid

(2S,3R,4S)-1-[2-[butyl-(1-methylpyridin-1-ium-3-yl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-oxopiperidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 58847677) has the molecular formula C32H43N4O5+ and a molecular weight of 563.72 g/mol. Its IUPAC name is (2S,3R,4S)-1-[2-[butyl-(1-methylpyridin-1-ium-3-yl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-oxopiperidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3R,4S)-1-[2-[butyl-(1-methylpyridin-1-ium-3-yl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-oxopiperidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 58847677
• Molecular Formula: C32H43N4O5+
• Molecular Weight: 563.72 g/mol
• Exact Mass: 563.32
• IUPAC Name: (2S,3R,4S)-1-[2-[butyl-(1-methylpyridin-1-ium-3-yl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-oxopiperidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(C(=O)CN1C[C@H](c2ccc3c(c2)CCO3)[C@@H](C(=O)O)[C@@H]1CCN1CCCCC1=O)c1ccc[n+](C)c1
• InChI: InChI=1S/C32H42N4O5/c1-3-4-16-36(25-8-7-14-33(2)20-25)30(38)22-35-21-26(23-10-11-28-24(19-23)13-18-41-28)31(32(39)40)27(35)12-17-34-15-6-5-9-29(34)37/h7-8,10-11,14,19-20,26-27,31H,3-6,9,12-13,15-18,21-22H2,1-2H3/p+1/t26-,27+,31-/m1/s1
• InChIKey: IFLBYUBDJFIMNY-FMVCKAMOSA-O
• XLogP: 3.15
• TPSA: 94.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.72
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-1-[2-[butyl-(1-methylpyridin-1-ium-3-yl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-oxopiperidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of (2S,3R,4S)-1-[2-[butyl-(1-methylpyridin-1-ium-3-yl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-oxopiperidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid (CID 58847677) is (2S,3R,4S)-1-[2-[butyl-(1-methylpyridin-1-ium-3-yl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-oxopiperidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (2S,3R,4S)-1-[2-[butyl-(1-methylpyridin-1-ium-3-yl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-oxopiperidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for (2S,3R,4S)-1-[2-[butyl-(1-methylpyridin-1-ium-3-yl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-oxopiperidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid is CCCCN(C(=O)CN1C[C@H](c2ccc3c(c2)CCO3)[C@@H](C(=O)O)[C@@H]1CCN1CCCCC1=O)c1ccc[n+](C)c1.

What is the InChIKey of (2S,3R,4S)-1-[2-[butyl-(1-methylpyridin-1-ium-3-yl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-oxopiperidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid?

The InChIKey is IFLBYUBDJFIMNY-FMVCKAMOSA-O. The full InChI is InChI=1S/C32H42N4O5/c1-3-4-16-36(25-8-7-14-33(2)20-25)30(38)22-35-21-26(23-10-11-28-24(19-23)13-18-41-28)31(32(39)40)27(35)12-17-34-15-6-5-9-29(34)37/h7-8,10-11,14,19-20,26-27,31H,3-6,9,12-13,15-18,21-22H2,1-2H3/p+1/t26-,27+,31-/m1/s1.

What are the key properties of (2S,3R,4S)-1-[2-[butyl-(1-methylpyridin-1-ium-3-yl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-oxopiperidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid?

(2S,3R,4S)-1-[2-[butyl-(1-methylpyridin-1-ium-3-yl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-oxopiperidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 563.72 g/mol, XLogP of 3.15, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S)-1-[2-[butyl-(1-methylpyridin-1-ium-3-yl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-oxopiperidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 58847677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).