5-[4-[(2S,4S,5R,6R)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid

C39H38N2O7S — CID 6705096

About 5-[4-[(2S,4S,5R,6R)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid

5-[4-[(2S,4S,5R,6R)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid (PubChem CID 6705096) has the molecular formula C39H38N2O7S and a molecular weight of 678.81 g/mol. Its IUPAC name is 5-[4-[(2S,4S,5R,6R)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[4-[(2S,4S,5R,6R)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid
• PubChem CID: 6705096
• Molecular Formula: C39H38N2O7S
• Molecular Weight: 678.81 g/mol
• Exact Mass: 678.24
• IUPAC Name: 5-[4-[(2S,4S,5R,6R)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid
• SMILES: C[C@@H]1C(c2ccc(CO)cc2)O[C@H](c2ccc(NC(=O)CCCC(=O)O)cc2)O[C@@H]1CSc1nc(-c2ccccc2)c(-c2ccccc2)o1
• InChI: InChI=1S/C39H38N2O7S/c1-25-32(24-49-39-41-35(27-9-4-2-5-10-27)37(48-39)28-11-6-3-7-12-28)46-38(47-36(25)29-17-15-26(23-42)16-18-29)30-19-21-31(22-20-30)40-33(43)13-8-14-34(44)45/h2-7,9-12,15-22,25,32,36,38,42H,8,13-14,23-24H2,1H3,(H,40,43)(H,44,45)/t25-,32+,36?,38+/m0/s1
• InChIKey: XDJBZTHXWRITIP-ASXSVERMSA-N
• XLogP: 8.28
• TPSA: 131.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.81
LogP ≤ 5	8.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2S,4S,5R,6R)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid?

The IUPAC name of 5-[4-[(2S,4S,5R,6R)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid (CID 6705096) is 5-[4-[(2S,4S,5R,6R)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid.

What is the SMILES notation for 5-[4-[(2S,4S,5R,6R)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid?

The canonical SMILES for 5-[4-[(2S,4S,5R,6R)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid is C[C@@H]1C(c2ccc(CO)cc2)O[C@H](c2ccc(NC(=O)CCCC(=O)O)cc2)O[C@@H]1CSc1nc(-c2ccccc2)c(-c2ccccc2)o1.

What is the InChIKey of 5-[4-[(2S,4S,5R,6R)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid?

The InChIKey is XDJBZTHXWRITIP-ASXSVERMSA-N. The full InChI is InChI=1S/C39H38N2O7S/c1-25-32(24-49-39-41-35(27-9-4-2-5-10-27)37(48-39)28-11-6-3-7-12-28)46-38(47-36(25)29-17-15-26(23-42)16-18-29)30-19-21-31(22-20-30)40-33(43)13-8-14-34(44)45/h2-7,9-12,15-22,25,32,36,38,42H,8,13-14,23-24H2,1H3,(H,40,43)(H,44,45)/t25-,32+,36?,38+/m0/s1.

What are the key properties of 5-[4-[(2S,4S,5R,6R)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid?

5-[4-[(2S,4S,5R,6R)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid has a molecular weight of 678.81 g/mol, XLogP of 8.28, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[(2S,4S,5R,6R)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid is sourced from PubChem (CID 6705096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).