1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(1,3-oxazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid

C27H37N3O8 — CID 20830710

About 1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(1,3-oxazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid

1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(1,3-oxazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 20830710) has the molecular formula C27H37N3O8 and a molecular weight of 531.61 g/mol. Its IUPAC name is 1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(1,3-oxazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(1,3-oxazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 20830710
• Molecular Formula: C27H37N3O8
• Molecular Weight: 531.61 g/mol
• Exact Mass: 531.26
• IUPAC Name: 1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(1,3-oxazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid
• SMILES: CCCCN(CCCO)C(=O)CN1CC(c2cc(OC)c3c(c2)OCO3)C(C(=O)O)C1CCc1ncco1
• InChI: InChI=1S/C27H37N3O8/c1-3-4-9-29(10-5-11-31)24(32)16-30-15-19(18-13-21(35-2)26-22(14-18)37-17-38-26)25(27(33)34)20(30)6-7-23-28-8-12-36-23/h8,12-14,19-20,25,31H,3-7,9-11,15-17H2,1-2H3,(H,33,34)
• InChIKey: QBSVUVDTBUWLGF-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 134.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.61
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(1,3-oxazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of 1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(1,3-oxazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid (CID 20830710) is 1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(1,3-oxazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for 1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(1,3-oxazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for 1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(1,3-oxazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid is CCCCN(CCCO)C(=O)CN1CC(c2cc(OC)c3c(c2)OCO3)C(C(=O)O)C1CCc1ncco1.

What is the InChIKey of 1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(1,3-oxazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid?

The InChIKey is QBSVUVDTBUWLGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O8/c1-3-4-9-29(10-5-11-31)24(32)16-30-15-19(18-13-21(35-2)26-22(14-18)37-17-38-26)25(27(33)34)20(30)6-7-23-28-8-12-36-23/h8,12-14,19-20,25,31H,3-7,9-11,15-17H2,1-2H3,(H,33,34).

What are the key properties of 1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(1,3-oxazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid?

1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(1,3-oxazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 531.61 g/mol, XLogP of 2.52, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(1,3-oxazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 20830710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).