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

C28H41N5O4 — CID 58848083

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

(2S,3R,4S)-1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-imidazol-1-ylethyl)pyrrolidine-3-carboxylic acid (PubChem CID 58848083) has the molecular formula C28H41N5O4 and a molecular weight of 511.67 g/mol. Its IUPAC name is (2S,3R,4S)-1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-imidazol-1-ylethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3R,4S)-1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-imidazol-1-ylethyl)pyrrolidine-3-carboxylic acid
• PubChem CID: 58848083
• Molecular Formula: C28H41N5O4
• Molecular Weight: 511.67 g/mol
• Exact Mass: 511.32
• IUPAC Name: (2S,3R,4S)-1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-imidazol-1-ylethyl)pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(CCCCN)C(=O)CN1C[C@H](c2ccc3c(c2)CCO3)[C@@H](C(=O)O)[C@@H]1CCn1ccnc1
• InChI: InChI=1S/C28H41N5O4/c1-2-3-12-32(13-5-4-10-29)26(34)19-33-18-23(21-6-7-25-22(17-21)9-16-37-25)27(28(35)36)24(33)8-14-31-15-11-30-20-31/h6-7,11,15,17,20,23-24,27H,2-5,8-10,12-14,16,18-19,29H2,1H3,(H,35,36)/t23-,24+,27-/m1/s1
• InChIKey: ICUNIVSKFUPUII-ONBPZOJHSA-N
• XLogP: 2.74
• TPSA: 113.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.67
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S,3R,4S)-1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-imidazol-1-ylethyl)pyrrolidine-3-carboxylic acid (CID 58848083) is (2S,3R,4S)-1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-imidazol-1-ylethyl)pyrrolidine-3-carboxylic acid.

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

The canonical SMILES for (2S,3R,4S)-1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-imidazol-1-ylethyl)pyrrolidine-3-carboxylic acid is CCCCN(CCCCN)C(=O)CN1C[C@H](c2ccc3c(c2)CCO3)[C@@H](C(=O)O)[C@@H]1CCn1ccnc1.

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

The InChIKey is ICUNIVSKFUPUII-ONBPZOJHSA-N. The full InChI is InChI=1S/C28H41N5O4/c1-2-3-12-32(13-5-4-10-29)26(34)19-33-18-23(21-6-7-25-22(17-21)9-16-37-25)27(28(35)36)24(33)8-14-31-15-11-30-20-31/h6-7,11,15,17,20,23-24,27H,2-5,8-10,12-14,16,18-19,29H2,1H3,(H,35,36)/t23-,24+,27-/m1/s1.

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

(2S,3R,4S)-1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-imidazol-1-ylethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 511.67 g/mol, XLogP of 2.74, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S)-1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-imidazol-1-ylethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 58848083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).