N'-(2-aminophenyl)-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide

C42H45N5O5S — CID 3928791

About N'-(2-aminophenyl)-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide

N'-(2-aminophenyl)-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide (PubChem CID 3928791) has the molecular formula C42H45N5O5S and a molecular weight of 731.92 g/mol. Its IUPAC name is N'-(2-aminophenyl)-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide.

Molecular Properties

• Compound Name: N'-(2-aminophenyl)-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide
• PubChem CID: 3928791
• Molecular Formula: C42H45N5O5S
• Molecular Weight: 731.92 g/mol
• Exact Mass: 731.31
• IUPAC Name: N'-(2-aminophenyl)-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide
• SMILES: Nc1ccccc1NC(=O)CCCCCC(=O)NCc1cccc(-c2ccc(C3OC(CSc4ncccn4)CC(c4ccc(CO)cc4)O3)cc2)c1
• InChI: InChI=1S/C42H45N5O5S/c43-36-10-4-5-11-37(36)47-40(50)13-3-1-2-12-39(49)46-26-30-8-6-9-34(24-30)31-18-20-33(21-19-31)41-51-35(28-53-42-44-22-7-23-45-42)25-38(52-41)32-16-14-29(27-48)15-17-32/h4-11,14-24,35,38,41,48H,1-3,12-13,25-28,43H2,(H,46,49)(H,47,50)
• InChIKey: IOQZAHLFSNQKQA-UHFFFAOYSA-N
• XLogP: 7.76
• TPSA: 148.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.92
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-(2-aminophenyl)-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide?

The IUPAC name of N'-(2-aminophenyl)-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide (CID 3928791) is N'-(2-aminophenyl)-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide.

What is the SMILES notation for N'-(2-aminophenyl)-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide?

The canonical SMILES for N'-(2-aminophenyl)-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide is Nc1ccccc1NC(=O)CCCCCC(=O)NCc1cccc(-c2ccc(C3OC(CSc4ncccn4)CC(c4ccc(CO)cc4)O3)cc2)c1.

What is the InChIKey of N'-(2-aminophenyl)-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide?

The InChIKey is IOQZAHLFSNQKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45N5O5S/c43-36-10-4-5-11-37(36)47-40(50)13-3-1-2-12-39(49)46-26-30-8-6-9-34(24-30)31-18-20-33(21-19-31)41-51-35(28-53-42-44-22-7-23-45-42)25-38(52-41)32-16-14-29(27-48)15-17-32/h4-11,14-24,35,38,41,48H,1-3,12-13,25-28,43H2,(H,46,49)(H,47,50).

What are the key properties of N'-(2-aminophenyl)-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide?

N'-(2-aminophenyl)-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide has a molecular weight of 731.92 g/mol, XLogP of 7.76, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(2-aminophenyl)-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide is sourced from PubChem (CID 3928791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).