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

C41H43N5O5S — CID 6672955

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

N'-(2-aminophenyl)-N-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide (PubChem CID 6672955) has the molecular formula C41H43N5O5S and a molecular weight of 717.89 g/mol. Its IUPAC name is N'-(2-aminophenyl)-N-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide.

Molecular Properties

• Compound Name: N'-(2-aminophenyl)-N-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide
• PubChem CID: 6672955
• Molecular Formula: C41H43N5O5S
• Molecular Weight: 717.89 g/mol
• Exact Mass: 717.30
• IUPAC Name: N'-(2-aminophenyl)-N-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide
• SMILES: Nc1ccccc1NC(=O)CCCCC(=O)NCc1ccccc1-c1ccc([C@H]2O[C@@H](CSc3ncccn3)C[C@@H](c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C41H43N5O5S/c42-35-10-3-4-11-36(35)46-39(49)13-6-5-12-38(48)45-25-32-8-1-2-9-34(32)29-18-20-31(21-19-29)40-50-33(27-52-41-43-22-7-23-44-41)24-37(51-40)30-16-14-28(26-47)15-17-30/h1-4,7-11,14-23,33,37,40,47H,5-6,12-13,24-27,42H2,(H,45,48)(H,46,49)/t33-,37+,40+/m1/s1
• InChIKey: PGGDJTLOPBWEIY-UHWXTCIZSA-N
• XLogP: 7.37
• TPSA: 148.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.89
LogP ≤ 5	7.37
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-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide?

The IUPAC name of N'-(2-aminophenyl)-N-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide (CID 6672955) is N'-(2-aminophenyl)-N-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide.

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

The canonical SMILES for N'-(2-aminophenyl)-N-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide is Nc1ccccc1NC(=O)CCCCC(=O)NCc1ccccc1-c1ccc([C@H]2O[C@@H](CSc3ncccn3)C[C@@H](c3ccc(CO)cc3)O2)cc1.

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

The InChIKey is PGGDJTLOPBWEIY-UHWXTCIZSA-N. The full InChI is InChI=1S/C41H43N5O5S/c42-35-10-3-4-11-36(35)46-39(49)13-6-5-12-38(48)45-25-32-8-1-2-9-34(32)29-18-20-31(21-19-29)40-50-33(27-52-41-43-22-7-23-44-41)24-37(51-40)30-16-14-28(26-47)15-17-30/h1-4,7-11,14-23,33,37,40,47H,5-6,12-13,24-27,42H2,(H,45,48)(H,46,49)/t33-,37+,40+/m1/s1.

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

N'-(2-aminophenyl)-N-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide has a molecular weight of 717.89 g/mol, XLogP of 7.37, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(2-aminophenyl)-N-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide is sourced from PubChem (CID 6672955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).