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

C49H48N6O6S2 — CID 4217257

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

N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide (PubChem CID 4217257) has the molecular formula C49H48N6O6S2 and a molecular weight of 881.09 g/mol. Its IUPAC name is N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
• PubChem CID: 4217257
• Molecular Formula: C49H48N6O6S2
• Molecular Weight: 881.09 g/mol
• Exact Mass: 880.31
• IUPAC Name: N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
• SMILES: Cc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)NCc2cccc(-c3cccc(C4OC(CSc5nnnn5-c5ccccc5)C(C)C(c5ccc(CO)cc5)O4)c3)c2)cc1
• InChI: InChI=1S/C49H48N6O6S2/c1-33-19-25-43(26-20-33)63(58,59)52-44(28-35-11-5-3-6-12-35)47(57)50-30-37-13-9-14-39(27-37)40-15-10-16-41(29-40)48-60-45(34(2)46(61-48)38-23-21-36(31-56)22-24-38)32-62-49-51-53-54-55(49)42-17-7-4-8-18-42/h3-27,29,34,44-46,48,52,56H,28,30-32H2,1-2H3,(H,50,57)
• InChIKey: XDSHUXIEUURRAC-UHFFFAOYSA-N
• XLogP: 7.92
• TPSA: 157.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	881.09
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide (CID 4217257) is N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide.

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

The canonical SMILES for N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide is Cc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)NCc2cccc(-c3cccc(C4OC(CSc5nnnn5-c5ccccc5)C(C)C(c5ccc(CO)cc5)O4)c3)c2)cc1.

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

The InChIKey is XDSHUXIEUURRAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H48N6O6S2/c1-33-19-25-43(26-20-33)63(58,59)52-44(28-35-11-5-3-6-12-35)47(57)50-30-37-13-9-14-39(27-37)40-15-10-16-41(29-40)48-60-45(34(2)46(61-48)38-23-21-36(31-56)22-24-38)32-62-49-51-53-54-55(49)42-17-7-4-8-18-42/h3-27,29,34,44-46,48,52,56H,28,30-32H2,1-2H3,(H,50,57).

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

N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide has a molecular weight of 881.09 g/mol, XLogP of 7.92, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide is sourced from PubChem (CID 4217257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).