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

C31H47N5O4 — CID 58848074

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

(2S,3R,4S)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(1-methylimidazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 58848074) has the molecular formula C31H47N5O4 and a molecular weight of 553.75 g/mol. Its IUPAC name is (2S,3R,4S)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(1-methylimidazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3R,4S)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(1-methylimidazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 58848074
• Molecular Formula: C31H47N5O4
• Molecular Weight: 553.75 g/mol
• Exact Mass: 553.36
• IUPAC Name: (2S,3R,4S)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(1-methylimidazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(CCCCN(C)C)C(=O)CN1C[C@H](c2ccc3c(c2)CCO3)[C@@H](C(=O)O)[C@@H]1CCc1nccn1C
• InChI: InChI=1S/C31H47N5O4/c1-5-6-16-35(17-8-7-15-33(2)3)29(37)22-36-21-25(23-9-11-27-24(20-23)13-19-40-27)30(31(38)39)26(36)10-12-28-32-14-18-34(28)4/h9,11,14,18,20,25-26,30H,5-8,10,12-13,15-17,19,21-22H2,1-4H3,(H,38,39)/t25-,26+,30-/m1/s1
• InChIKey: REFPLOLRUAGCDM-DIIXFEDBSA-N
• XLogP: 3.43
• TPSA: 91.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.75
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	1
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-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(1-methylimidazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of (2S,3R,4S)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(1-methylimidazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid (CID 58848074) is (2S,3R,4S)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(1-methylimidazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid.

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

The canonical SMILES for (2S,3R,4S)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(1-methylimidazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid is CCCCN(CCCCN(C)C)C(=O)CN1C[C@H](c2ccc3c(c2)CCO3)[C@@H](C(=O)O)[C@@H]1CCc1nccn1C.

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

The InChIKey is REFPLOLRUAGCDM-DIIXFEDBSA-N. The full InChI is InChI=1S/C31H47N5O4/c1-5-6-16-35(17-8-7-15-33(2)3)29(37)22-36-21-25(23-9-11-27-24(20-23)13-19-40-27)30(31(38)39)26(36)10-12-28-32-14-18-34(28)4/h9,11,14,18,20,25-26,30H,5-8,10,12-13,15-17,19,21-22H2,1-4H3,(H,38,39)/t25-,26+,30-/m1/s1.

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

(2S,3R,4S)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(1-methylimidazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 553.75 g/mol, XLogP of 3.43, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(1-methylimidazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 58848074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).