5-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid

C30H40N2O7 — CID 3357707

About 5-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid

5-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid (PubChem CID 3357707) has the molecular formula C30H40N2O7 and a molecular weight of 540.66 g/mol. Its IUPAC name is 5-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid
• PubChem CID: 3357707
• Molecular Formula: C30H40N2O7
• Molecular Weight: 540.66 g/mol
• Exact Mass: 540.28
• IUPAC Name: 5-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid
• SMILES: COCC1CCCN1CC1OC(c2ccc(NC(=O)CCCC(=O)O)cc2)OC(c2ccc(CO)cc2)C1C
• InChI: InChI=1S/C30H40N2O7/c1-20-26(17-32-16-4-5-25(32)19-37-2)38-30(39-29(20)22-10-8-21(18-33)9-11-22)23-12-14-24(15-13-23)31-27(34)6-3-7-28(35)36/h8-15,20,25-26,29-30,33H,3-7,16-19H2,1-2H3,(H,31,34)(H,35,36)
• InChIKey: RHTZVRQQXMHGPS-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 117.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.66
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid?

The IUPAC name of 5-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid (CID 3357707) is 5-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid.

What is the SMILES notation for 5-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid?

The canonical SMILES for 5-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid is COCC1CCCN1CC1OC(c2ccc(NC(=O)CCCC(=O)O)cc2)OC(c2ccc(CO)cc2)C1C.

What is the InChIKey of 5-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid?

The InChIKey is RHTZVRQQXMHGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N2O7/c1-20-26(17-32-16-4-5-25(32)19-37-2)38-30(39-29(20)22-10-8-21(18-33)9-11-22)23-12-14-24(15-13-23)31-27(34)6-3-7-28(35)36/h8-15,20,25-26,29-30,33H,3-7,16-19H2,1-2H3,(H,31,34)(H,35,36).

What are the key properties of 5-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid?

5-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid has a molecular weight of 540.66 g/mol, XLogP of 4.27, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid is sourced from PubChem (CID 3357707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).