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

C35H42N2O7 — CID 5155167

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

[1-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate (PubChem CID 5155167) has the molecular formula C35H42N2O7 and a molecular weight of 602.73 g/mol. Its IUPAC name is [1-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate.

Molecular Properties

• Compound Name: [1-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate
• PubChem CID: 5155167
• Molecular Formula: C35H42N2O7
• Molecular Weight: 602.73 g/mol
• Exact Mass: 602.30
• IUPAC Name: [1-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate
• SMILES: CC(=O)OC(C)C(=O)NCc1cccc(-c2cccc(C3OC(CN4CCCC4CO)CC(c4ccc(CO)cc4)O3)c2)c1
• InChI: InChI=1S/C35H42N2O7/c1-23(42-24(2)40)34(41)36-19-26-6-3-7-28(16-26)29-8-4-9-30(17-29)35-43-32(20-37-15-5-10-31(37)22-39)18-33(44-35)27-13-11-25(21-38)12-14-27/h3-4,6-9,11-14,16-17,23,31-33,35,38-39H,5,10,15,18-22H2,1-2H3,(H,36,41)
• InChIKey: NASKDTDZMIOFCK-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 117.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.73
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [1-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate (CID 5155167) is [1-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate.

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

The canonical SMILES for [1-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate is CC(=O)OC(C)C(=O)NCc1cccc(-c2cccc(C3OC(CN4CCCC4CO)CC(c4ccc(CO)cc4)O3)c2)c1.

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

The InChIKey is NASKDTDZMIOFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N2O7/c1-23(42-24(2)40)34(41)36-19-26-6-3-7-28(16-26)29-8-4-9-30(17-29)35-43-32(20-37-15-5-10-31(37)22-39)18-33(44-35)27-13-11-25(21-38)12-14-27/h3-4,6-9,11-14,16-17,23,31-33,35,38-39H,5,10,15,18-22H2,1-2H3,(H,36,41).

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

[1-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate has a molecular weight of 602.73 g/mol, XLogP of 4.42, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate is sourced from PubChem (CID 5155167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).