4-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid

C31H40N2O8 — CID 3599231

About 4-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid

4-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid (PubChem CID 3599231) has the molecular formula C31H40N2O8 and a molecular weight of 568.67 g/mol. Its IUPAC name is 4-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid
• PubChem CID: 3599231
• Molecular Formula: C31H40N2O8
• Molecular Weight: 568.67 g/mol
• Exact Mass: 568.28
• IUPAC Name: 4-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid
• SMILES: CC(C)(C)OC(=O)C1CCCN1CC1CC(c2ccc(CO)cc2)OC(c2cccc(NC(=O)CCC(=O)O)c2)O1
• InChI: InChI=1S/C31H40N2O8/c1-31(2,3)41-29(38)25-8-5-15-33(25)18-24-17-26(21-11-9-20(19-34)10-12-21)40-30(39-24)22-6-4-7-23(16-22)32-27(35)13-14-28(36)37/h4,6-7,9-12,16,24-26,30,34H,5,8,13-15,17-19H2,1-3H3,(H,32,35)(H,36,37)
• InChIKey: DVCUZZIRLYHFDH-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 134.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.67
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid?

The IUPAC name of 4-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid (CID 3599231) is 4-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid?

The canonical SMILES for 4-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid is CC(C)(C)OC(=O)C1CCCN1CC1CC(c2ccc(CO)cc2)OC(c2cccc(NC(=O)CCC(=O)O)c2)O1.

What is the InChIKey of 4-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid?

The InChIKey is DVCUZZIRLYHFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N2O8/c1-31(2,3)41-29(38)25-8-5-15-33(25)18-24-17-26(21-11-9-20(19-34)10-12-21)40-30(39-24)22-6-4-7-23(16-22)32-27(35)13-14-28(36)37/h4,6-7,9-12,16,24-26,30,34H,5,8,13-15,17-19H2,1-3H3,(H,32,35)(H,36,37).

What are the key properties of 4-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid?

4-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid has a molecular weight of 568.67 g/mol, XLogP of 4.33, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid is sourced from PubChem (CID 3599231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).