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

C31H46N4O6 — CID 90956162

About (2S,3R,4S)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2,5-dihydroxypyrrol-1-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-(2,5-dihydroxypyrrol-1-yl)ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 90956162) has the molecular formula C31H46N4O6 and a molecular weight of 570.73 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-(2,5-dihydroxypyrrol-1-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-(2,5-dihydroxypyrrol-1-yl)ethyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 90956162
• Molecular Formula: C31H46N4O6
• Molecular Weight: 570.73 g/mol
• Exact Mass: 570.34
• IUPAC Name: (2S,3R,4S)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2,5-dihydroxypyrrol-1-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]1CCn1c(O)ccc1O
• InChI: InChI=1S/C31H46N4O6/c1-4-5-15-33(16-7-6-14-32(2)3)29(38)21-34-20-24(22-8-9-26-23(19-22)13-18-41-26)30(31(39)40)25(34)12-17-35-27(36)10-11-28(35)37/h8-11,19,24-25,30,36-37H,4-7,12-18,20-21H2,1-3H3,(H,39,40)/t24-,25+,30-/m1/s1
• InChIKey: BSCZOQWIZLDUOG-UNHDOIQYSA-N
• XLogP: 3.36
• TPSA: 118.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.73
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-(2,5-dihydroxypyrrol-1-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-(2,5-dihydroxypyrrol-1-yl)ethyl]pyrrolidine-3-carboxylic acid (CID 90956162) is (2S,3R,4S)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2,5-dihydroxypyrrol-1-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-(2,5-dihydroxypyrrol-1-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-(2,5-dihydroxypyrrol-1-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]1CCn1c(O)ccc1O.

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-(2,5-dihydroxypyrrol-1-yl)ethyl]pyrrolidine-3-carboxylic acid?

The InChIKey is BSCZOQWIZLDUOG-UNHDOIQYSA-N. The full InChI is InChI=1S/C31H46N4O6/c1-4-5-15-33(16-7-6-14-32(2)3)29(38)21-34-20-24(22-8-9-26-23(19-22)13-18-41-26)30(31(39)40)25(34)12-17-35-27(36)10-11-28(35)37/h8-11,19,24-25,30,36-37H,4-7,12-18,20-21H2,1-3H3,(H,39,40)/t24-,25+,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-(2,5-dihydroxypyrrol-1-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-(2,5-dihydroxypyrrol-1-yl)ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 570.73 g/mol, XLogP of 3.36, 15 rotatable bonds, 3 hydrogen bond donors, and 8 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-(2,5-dihydroxypyrrol-1-yl)ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 90956162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).