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

C33H47N3O6 — CID 58847807

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

(2R,3R,4S)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[(2-methoxyphenoxy)methyl]pyrrolidine-3-carboxylic acid (PubChem CID 58847807) has the molecular formula C33H47N3O6 and a molecular weight of 581.75 g/mol. Its IUPAC name is (2R,3R,4S)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[(2-methoxyphenoxy)methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2R,3R,4S)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[(2-methoxyphenoxy)methyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 58847807
• Molecular Formula: C33H47N3O6
• Molecular Weight: 581.75 g/mol
• Exact Mass: 581.35
• IUPAC Name: (2R,3R,4S)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[(2-methoxyphenoxy)methyl]pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(CCCCN(C)C)C(=O)CN1C[C@H](c2ccc3c(c2)CCO3)[C@@H](C(=O)O)[C@@H]1COc1ccccc1OC
• InChI: InChI=1S/C33H47N3O6/c1-5-6-17-35(18-10-9-16-34(2)3)31(37)22-36-21-26(24-13-14-28-25(20-24)15-19-41-28)32(33(38)39)27(36)23-42-30-12-8-7-11-29(30)40-4/h7-8,11-14,20,26-27,32H,5-6,9-10,15-19,21-23H2,1-4H3,(H,38,39)/t26-,27+,32-/m1/s1
• InChIKey: MSXMDGIAXFUTHO-BZNBAONSSA-N
• XLogP: 4.15
• TPSA: 91.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.75
LogP ≤ 5	4.15
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 (2R,3R,4S)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[(2-methoxyphenoxy)methyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of (2R,3R,4S)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[(2-methoxyphenoxy)methyl]pyrrolidine-3-carboxylic acid (CID 58847807) is (2R,3R,4S)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[(2-methoxyphenoxy)methyl]pyrrolidine-3-carboxylic acid.

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

The canonical SMILES for (2R,3R,4S)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[(2-methoxyphenoxy)methyl]pyrrolidine-3-carboxylic acid is CCCCN(CCCCN(C)C)C(=O)CN1C[C@H](c2ccc3c(c2)CCO3)[C@@H](C(=O)O)[C@@H]1COc1ccccc1OC.

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

The InChIKey is MSXMDGIAXFUTHO-BZNBAONSSA-N. The full InChI is InChI=1S/C33H47N3O6/c1-5-6-17-35(18-10-9-16-34(2)3)31(37)22-36-21-26(24-13-14-28-25(20-24)15-19-41-28)32(33(38)39)27(36)23-42-30-12-8-7-11-29(30)40-4/h7-8,11-14,20,26-27,32H,5-6,9-10,15-19,21-23H2,1-4H3,(H,38,39)/t26-,27+,32-/m1/s1.

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

(2R,3R,4S)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[(2-methoxyphenoxy)methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 581.75 g/mol, XLogP of 4.15, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[(2-methoxyphenoxy)methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 58847807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).