N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide

C45H44N4O6S2 — CID 3309143

About N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide

N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide (PubChem CID 3309143) has the molecular formula C45H44N4O6S2 and a molecular weight of 801.00 g/mol. Its IUPAC name is N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
• PubChem CID: 3309143
• Molecular Formula: C45H44N4O6S2
• Molecular Weight: 801.00 g/mol
• Exact Mass: 800.27
• IUPAC Name: N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
• SMILES: Cc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)NCc2cccc(-c3ccc(C4OC(CSc5ncccn5)CC(c5ccc(CO)cc5)O4)cc3)c2)cc1
• InChI: InChI=1S/C45H44N4O6S2/c1-31-11-21-40(22-12-31)57(52,53)49-41(26-32-7-3-2-4-8-32)43(51)48-28-34-9-5-10-38(25-34)35-17-19-37(20-18-35)44-54-39(30-56-45-46-23-6-24-47-45)27-42(55-44)36-15-13-33(29-50)14-16-36/h2-25,39,41-42,44,49-50H,26-30H2,1H3,(H,48,51)
• InChIKey: GJNCWOJNEHVAFF-UHFFFAOYSA-N
• XLogP: 7.49
• TPSA: 139.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.00
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide (CID 3309143) is N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide.

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

The canonical SMILES for N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide is Cc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)NCc2cccc(-c3ccc(C4OC(CSc5ncccn5)CC(c5ccc(CO)cc5)O4)cc3)c2)cc1.

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

The InChIKey is GJNCWOJNEHVAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H44N4O6S2/c1-31-11-21-40(22-12-31)57(52,53)49-41(26-32-7-3-2-4-8-32)43(51)48-28-34-9-5-10-38(25-34)35-17-19-37(20-18-35)44-54-39(30-56-45-46-23-6-24-47-45)27-42(55-44)36-15-13-33(29-50)14-16-36/h2-25,39,41-42,44,49-50H,26-30H2,1H3,(H,48,51).

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

N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide has a molecular weight of 801.00 g/mol, XLogP of 7.49, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide is sourced from PubChem (CID 3309143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).