[4-[(2S,4R,6S)-2-[4-(aminomethyl)phenyl]-6-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-1,3-dioxan-4-yl]phenyl]methanol

C34H32N2O4S — CID 6698421

About [4-[(2S,4R,6S)-2-[4-(aminomethyl)phenyl]-6-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-1,3-dioxan-4-yl]phenyl]methanol

[4-[(2S,4R,6S)-2-[4-(aminomethyl)phenyl]-6-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-1,3-dioxan-4-yl]phenyl]methanol (PubChem CID 6698421) has the molecular formula C34H32N2O4S and a molecular weight of 564.71 g/mol. Its IUPAC name is [4-[(2S,4R,6S)-2-[4-(aminomethyl)phenyl]-6-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-1,3-dioxan-4-yl]phenyl]methanol.

Molecular Properties

• Compound Name: [4-[(2S,4R,6S)-2-[4-(aminomethyl)phenyl]-6-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-1,3-dioxan-4-yl]phenyl]methanol
• PubChem CID: 6698421
• Molecular Formula: C34H32N2O4S
• Molecular Weight: 564.71 g/mol
• Exact Mass: 564.21
• IUPAC Name: [4-[(2S,4R,6S)-2-[4-(aminomethyl)phenyl]-6-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-1,3-dioxan-4-yl]phenyl]methanol
• SMILES: NCc1ccc([C@@H]2O[C@H](CSc3nc(-c4ccccc4)c(-c4ccccc4)o3)C[C@H](c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C34H32N2O4S/c35-20-23-11-17-28(18-12-23)33-38-29(19-30(39-33)25-15-13-24(21-37)14-16-25)22-41-34-36-31(26-7-3-1-4-8-26)32(40-34)27-9-5-2-6-10-27/h1-18,29-30,33,37H,19-22,35H2/t29-,30+,33+/m0/s1
• InChIKey: LHHFSQJSPYQFHV-AARCXHMLSA-N
• XLogP: 7.30
• TPSA: 90.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.71
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-[(2S,4R,6S)-2-[4-(aminomethyl)phenyl]-6-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-1,3-dioxan-4-yl]phenyl]methanol?

The IUPAC name of [4-[(2S,4R,6S)-2-[4-(aminomethyl)phenyl]-6-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-1,3-dioxan-4-yl]phenyl]methanol (CID 6698421) is [4-[(2S,4R,6S)-2-[4-(aminomethyl)phenyl]-6-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-1,3-dioxan-4-yl]phenyl]methanol.

What is the SMILES notation for [4-[(2S,4R,6S)-2-[4-(aminomethyl)phenyl]-6-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-1,3-dioxan-4-yl]phenyl]methanol?

The canonical SMILES for [4-[(2S,4R,6S)-2-[4-(aminomethyl)phenyl]-6-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-1,3-dioxan-4-yl]phenyl]methanol is NCc1ccc([C@@H]2O[C@H](CSc3nc(-c4ccccc4)c(-c4ccccc4)o3)C[C@H](c3ccc(CO)cc3)O2)cc1.

What is the InChIKey of [4-[(2S,4R,6S)-2-[4-(aminomethyl)phenyl]-6-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-1,3-dioxan-4-yl]phenyl]methanol?

The InChIKey is LHHFSQJSPYQFHV-AARCXHMLSA-N. The full InChI is InChI=1S/C34H32N2O4S/c35-20-23-11-17-28(18-12-23)33-38-29(19-30(39-33)25-15-13-24(21-37)14-16-25)22-41-34-36-31(26-7-3-1-4-8-26)32(40-34)27-9-5-2-6-10-27/h1-18,29-30,33,37H,19-22,35H2/t29-,30+,33+/m0/s1.

What are the key properties of [4-[(2S,4R,6S)-2-[4-(aminomethyl)phenyl]-6-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-1,3-dioxan-4-yl]phenyl]methanol?

[4-[(2S,4R,6S)-2-[4-(aminomethyl)phenyl]-6-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-1,3-dioxan-4-yl]phenyl]methanol has a molecular weight of 564.71 g/mol, XLogP of 7.30, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S,4R,6S)-2-[4-(aminomethyl)phenyl]-6-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-1,3-dioxan-4-yl]phenyl]methanol is sourced from PubChem (CID 6698421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).