(2R,3R,4S)-1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[(2-oxopyrrolidin-1-yl)methyl]pyrrolidine-3-carboxylic acid

C28H42N4O5 — CID 58847598

About (2R,3R,4S)-1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[(2-oxopyrrolidin-1-yl)methyl]pyrrolidine-3-carboxylic acid

(2R,3R,4S)-1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[(2-oxopyrrolidin-1-yl)methyl]pyrrolidine-3-carboxylic acid (PubChem CID 58847598) has the molecular formula C28H42N4O5 and a molecular weight of 514.67 g/mol. Its IUPAC name is (2R,3R,4S)-1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[(2-oxopyrrolidin-1-yl)methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2R,3R,4S)-1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[(2-oxopyrrolidin-1-yl)methyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 58847598
• Molecular Formula: C28H42N4O5
• Molecular Weight: 514.67 g/mol
• Exact Mass: 514.32
• IUPAC Name: (2R,3R,4S)-1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[(2-oxopyrrolidin-1-yl)methyl]pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(CCCCN)C(=O)CN1C[C@H](c2ccc3c(c2)CCO3)[C@@H](C(=O)O)[C@@H]1CN1CCCC1=O
• InChI: InChI=1S/C28H42N4O5/c1-2-3-12-30(13-5-4-11-29)26(34)19-32-17-22(20-8-9-24-21(16-20)10-15-37-24)27(28(35)36)23(32)18-31-14-6-7-25(31)33/h8-9,16,22-23,27H,2-7,10-15,17-19,29H2,1H3,(H,35,36)/t22-,23+,27-/m1/s1
• InChIKey: IGYWHHHJYQKBHS-QSEAXJEQSA-N
• XLogP: 2.08
• TPSA: 116.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.67
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2R,3R,4S)-1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[(2-oxopyrrolidin-1-yl)methyl]pyrrolidine-3-carboxylic acid (CID 58847598) is (2R,3R,4S)-1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[(2-oxopyrrolidin-1-yl)methyl]pyrrolidine-3-carboxylic acid.

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

The canonical SMILES for (2R,3R,4S)-1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[(2-oxopyrrolidin-1-yl)methyl]pyrrolidine-3-carboxylic acid is CCCCN(CCCCN)C(=O)CN1C[C@H](c2ccc3c(c2)CCO3)[C@@H](C(=O)O)[C@@H]1CN1CCCC1=O.

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

The InChIKey is IGYWHHHJYQKBHS-QSEAXJEQSA-N. The full InChI is InChI=1S/C28H42N4O5/c1-2-3-12-30(13-5-4-11-29)26(34)19-32-17-22(20-8-9-24-21(16-20)10-15-37-24)27(28(35)36)23(32)18-31-14-6-7-25(31)33/h8-9,16,22-23,27H,2-7,10-15,17-19,29H2,1H3,(H,35,36)/t22-,23+,27-/m1/s1.

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

(2R,3R,4S)-1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[(2-oxopyrrolidin-1-yl)methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 514.67 g/mol, XLogP of 2.08, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S)-1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[(2-oxopyrrolidin-1-yl)methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 58847598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).