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

C34H40N2O7 — CID 4055541

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

4-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid (PubChem CID 4055541) has the molecular formula C34H40N2O7 and a molecular weight of 588.70 g/mol. Its IUPAC name is 4-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid
• PubChem CID: 4055541
• Molecular Formula: C34H40N2O7
• Molecular Weight: 588.70 g/mol
• Exact Mass: 588.28
• IUPAC Name: 4-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid
• SMILES: O=C(O)CCC(=O)NCc1cccc(-c2ccc(C3OC(CN4CCCC4CO)CC(c4ccc(CO)cc4)O3)cc2)c1
• InChI: InChI=1S/C34H40N2O7/c37-21-23-6-8-26(9-7-23)31-18-30(20-36-16-2-5-29(36)22-38)42-34(43-31)27-12-10-25(11-13-27)28-4-1-3-24(17-28)19-35-32(39)14-15-33(40)41/h1,3-4,6-13,17,29-31,34,37-38H,2,5,14-16,18-22H2,(H,35,39)(H,40,41)
• InChIKey: HMTRCUZJPIQDIS-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 128.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.70
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid (CID 4055541) is 4-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid.

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

The canonical SMILES for 4-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid is O=C(O)CCC(=O)NCc1cccc(-c2ccc(C3OC(CN4CCCC4CO)CC(c4ccc(CO)cc4)O3)cc2)c1.

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

The InChIKey is HMTRCUZJPIQDIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N2O7/c37-21-23-6-8-26(9-7-23)31-18-30(20-36-16-2-5-29(36)22-38)42-34(43-31)27-12-10-25(11-13-27)28-4-1-3-24(17-28)19-35-32(39)14-15-33(40)41/h1,3-4,6-13,17,29-31,34,37-38H,2,5,14-16,18-22H2,(H,35,39)(H,40,41).

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

4-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid has a molecular weight of 588.70 g/mol, XLogP of 4.33, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 4055541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).