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

C33H47N3O6 — CID 58847761

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

(2S,3R,4S)-1-[2-[butyl-[3-(dimethylamino)propyl]amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-methoxyphenoxy)ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 58847761) has the molecular formula C33H47N3O6 and a molecular weight of 581.75 g/mol. Its IUPAC name is (2S,3R,4S)-1-[2-[butyl-[3-(dimethylamino)propyl]amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-methoxyphenoxy)ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3R,4S)-1-[2-[butyl-[3-(dimethylamino)propyl]amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-methoxyphenoxy)ethyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 58847761
• Molecular Formula: C33H47N3O6
• Molecular Weight: 581.75 g/mol
• Exact Mass: 581.35
• IUPAC Name: (2S,3R,4S)-1-[2-[butyl-[3-(dimethylamino)propyl]amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-methoxyphenoxy)ethyl]pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(CCCN(C)C)C(=O)CN1C[C@H](c2ccc3c(c2)CCO3)[C@@H](C(=O)O)[C@@H]1CCOc1ccccc1OC
• InChI: InChI=1S/C33H47N3O6/c1-5-6-17-35(18-9-16-34(2)3)31(37)23-36-22-26(24-12-13-28-25(21-24)14-19-41-28)32(33(38)39)27(36)15-20-42-30-11-8-7-10-29(30)40-4/h7-8,10-13,21,26-27,32H,5-6,9,14-20,22-23H2,1-4H3,(H,38,39)/t26-,27+,32-/m1/s1
• InChIKey: PRAXIZHZKAQGQU-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

Frequently Asked Questions

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

The IUPAC name of (2S,3R,4S)-1-[2-[butyl-[3-(dimethylamino)propyl]amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-methoxyphenoxy)ethyl]pyrrolidine-3-carboxylic acid (CID 58847761) is (2S,3R,4S)-1-[2-[butyl-[3-(dimethylamino)propyl]amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-methoxyphenoxy)ethyl]pyrrolidine-3-carboxylic acid.

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

The canonical SMILES for (2S,3R,4S)-1-[2-[butyl-[3-(dimethylamino)propyl]amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-methoxyphenoxy)ethyl]pyrrolidine-3-carboxylic acid is CCCCN(CCCN(C)C)C(=O)CN1C[C@H](c2ccc3c(c2)CCO3)[C@@H](C(=O)O)[C@@H]1CCOc1ccccc1OC.

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

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

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

(2S,3R,4S)-1-[2-[butyl-[3-(dimethylamino)propyl]amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-methoxyphenoxy)ethyl]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 (2S,3R,4S)-1-[2-[butyl-[3-(dimethylamino)propyl]amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(2-methoxyphenoxy)ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 58847761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).