4-[[(2R,4R,5S,6S)-2-[3-[3-(acetamidomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid

C35H35NO6S — CID 6690587

About 4-[[(2R,4R,5S,6S)-2-[3-[3-(acetamidomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid

4-[[(2R,4R,5S,6S)-2-[3-[3-(acetamidomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (PubChem CID 6690587) has the molecular formula C35H35NO6S and a molecular weight of 597.73 g/mol. Its IUPAC name is 4-[[(2R,4R,5S,6S)-2-[3-[3-(acetamidomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[(2R,4R,5S,6S)-2-[3-[3-(acetamidomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
• PubChem CID: 6690587
• Molecular Formula: C35H35NO6S
• Molecular Weight: 597.73 g/mol
• Exact Mass: 597.22
• IUPAC Name: 4-[[(2R,4R,5S,6S)-2-[3-[3-(acetamidomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
• SMILES: CC(=O)NCc1cccc(-c2cccc([C@@H]3OC(c4ccc(CO)cc4)[C@H](C)[C@H](CSc4ccc(C(=O)O)cc4)O3)c2)c1
• InChI: InChI=1S/C35H35NO6S/c1-22-32(21-43-31-15-13-27(14-16-31)34(39)40)41-35(42-33(22)26-11-9-24(20-37)10-12-26)30-8-4-7-29(18-30)28-6-3-5-25(17-28)19-36-23(2)38/h3-18,22,32-33,35,37H,19-21H2,1-2H3,(H,36,38)(H,39,40)/t22-,32+,33?,35+/m1/s1
• InChIKey: XHRKBFMDSWIOQE-UHAZZZFMSA-N
• XLogP: 6.76
• TPSA: 105.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.73
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,4R,5S,6S)-2-[3-[3-(acetamidomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

The IUPAC name of 4-[[(2R,4R,5S,6S)-2-[3-[3-(acetamidomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (CID 6690587) is 4-[[(2R,4R,5S,6S)-2-[3-[3-(acetamidomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

What is the SMILES notation for 4-[[(2R,4R,5S,6S)-2-[3-[3-(acetamidomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

The canonical SMILES for 4-[[(2R,4R,5S,6S)-2-[3-[3-(acetamidomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is CC(=O)NCc1cccc(-c2cccc([C@@H]3OC(c4ccc(CO)cc4)[C@H](C)[C@H](CSc4ccc(C(=O)O)cc4)O3)c2)c1.

What is the InChIKey of 4-[[(2R,4R,5S,6S)-2-[3-[3-(acetamidomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

The InChIKey is XHRKBFMDSWIOQE-UHAZZZFMSA-N. The full InChI is InChI=1S/C35H35NO6S/c1-22-32(21-43-31-15-13-27(14-16-31)34(39)40)41-35(42-33(22)26-11-9-24(20-37)10-12-26)30-8-4-7-29(18-30)28-6-3-5-25(17-28)19-36-23(2)38/h3-18,22,32-33,35,37H,19-21H2,1-2H3,(H,36,38)(H,39,40)/t22-,32+,33?,35+/m1/s1.

What are the key properties of 4-[[(2R,4R,5S,6S)-2-[3-[3-(acetamidomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

4-[[(2R,4R,5S,6S)-2-[3-[3-(acetamidomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid has a molecular weight of 597.73 g/mol, XLogP of 6.76, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2R,4R,5S,6S)-2-[3-[3-(acetamidomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is sourced from PubChem (CID 6690587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).