N-[3-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide

C43H45N3O7S2 — CID 3479034

About N-[3-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide

N-[3-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide (PubChem CID 3479034) has the molecular formula C43H45N3O7S2 and a molecular weight of 779.98 g/mol. Its IUPAC name is N-[3-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-[3-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
• PubChem CID: 3479034
• Molecular Formula: C43H45N3O7S2
• Molecular Weight: 779.98 g/mol
• Exact Mass: 779.27
• IUPAC Name: N-[3-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
• SMILES: CC(=O)Nc1ccc(SCC2OC(c3cccc(NC(=O)C(Cc4ccccc4)NS(=O)(=O)c4ccc(C)cc4)c3)OC(c3ccc(CO)cc3)C2C)cc1
• InChI: InChI=1S/C43H45N3O7S2/c1-28-12-22-38(23-13-28)55(50,51)46-39(24-31-8-5-4-6-9-31)42(49)45-36-11-7-10-34(25-36)43-52-40(27-54-37-20-18-35(19-21-37)44-30(3)48)29(2)41(53-43)33-16-14-32(26-47)15-17-33/h4-23,25,29,39-41,43,46-47H,24,26-27H2,1-3H3,(H,44,48)(H,45,49)
• InChIKey: UNDWEPYXQIOPQS-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 143.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.98
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide?

The IUPAC name of N-[3-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide (CID 3479034) is N-[3-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide.

What is the SMILES notation for N-[3-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide?

The canonical SMILES for N-[3-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide is CC(=O)Nc1ccc(SCC2OC(c3cccc(NC(=O)C(Cc4ccccc4)NS(=O)(=O)c4ccc(C)cc4)c3)OC(c3ccc(CO)cc3)C2C)cc1.

What is the InChIKey of N-[3-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide?

The InChIKey is UNDWEPYXQIOPQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H45N3O7S2/c1-28-12-22-38(23-13-28)55(50,51)46-39(24-31-8-5-4-6-9-31)42(49)45-36-11-7-10-34(25-36)43-52-40(27-54-37-20-18-35(19-21-37)44-30(3)48)29(2)41(53-43)33-16-14-32(26-47)15-17-33/h4-23,25,29,39-41,43,46-47H,24,26-27H2,1-3H3,(H,44,48)(H,45,49).

What are the key properties of N-[3-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide?

N-[3-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide has a molecular weight of 779.98 g/mol, XLogP of 7.56, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide is sourced from PubChem (CID 3479034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).