(2R)-N-[[3-[4-[(2S,4S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide

C48H46N4O6S — CID 6694717

About (2R)-N-[[3-[4-[(2S,4S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide

(2R)-N-[[3-[4-[(2S,4S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide (PubChem CID 6694717) has the molecular formula C48H46N4O6S and a molecular weight of 806.99 g/mol. Its IUPAC name is (2R)-N-[[3-[4-[(2S,4S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-N-[[3-[4-[(2S,4S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
• PubChem CID: 6694717
• Molecular Formula: C48H46N4O6S
• Molecular Weight: 806.99 g/mol
• Exact Mass: 806.31
• IUPAC Name: (2R)-N-[[3-[4-[(2S,4S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
• SMILES: Cc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCc2cccc(-c3ccc([C@@H]4O[C@H](Cn5cnc6ccccc65)C[C@H](c5ccc(CO)cc5)O4)cc3)c2)cc1
• InChI: InChI=1S/C48H46N4O6S/c1-33-14-24-42(25-15-33)59(55,56)51-44(27-34-8-3-2-4-9-34)47(54)49-29-36-10-7-11-40(26-36)37-20-22-39(23-21-37)48-57-41(30-52-32-50-43-12-5-6-13-45(43)52)28-46(58-48)38-18-16-35(31-53)17-19-38/h2-26,32,41,44,46,48,51,53H,27-31H2,1H3,(H,49,54)/t41-,44+,46+,48+/m0/s1
• InChIKey: CRLZBMAXEUYDAE-MIGZYLBISA-N
• XLogP: 7.96
• TPSA: 131.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.99
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2R)-N-[[3-[4-[(2S,4S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide (CID 6694717) is (2R)-N-[[3-[4-[(2S,4S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide.

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

The canonical SMILES for (2R)-N-[[3-[4-[(2S,4S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide is Cc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCc2cccc(-c3ccc([C@@H]4O[C@H](Cn5cnc6ccccc65)C[C@H](c5ccc(CO)cc5)O4)cc3)c2)cc1.

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

The InChIKey is CRLZBMAXEUYDAE-MIGZYLBISA-N. The full InChI is InChI=1S/C48H46N4O6S/c1-33-14-24-42(25-15-33)59(55,56)51-44(27-34-8-3-2-4-9-34)47(54)49-29-36-10-7-11-40(26-36)37-20-22-39(23-21-37)48-57-41(30-52-32-50-43-12-5-6-13-45(43)52)28-46(58-48)38-18-16-35(31-53)17-19-38/h2-26,32,41,44,46,48,51,53H,27-31H2,1H3,(H,49,54)/t41-,44+,46+,48+/m0/s1.

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

(2R)-N-[[3-[4-[(2S,4S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide has a molecular weight of 806.99 g/mol, XLogP of 7.96, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[[3-[4-[(2S,4S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide is sourced from PubChem (CID 6694717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).