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

C41H38N2O4S — CID 6687198

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

[4-[(2S,4R,5R,6S)-2-[4-[3-(aminomethyl)phenyl]phenyl]-6-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol (PubChem CID 6687198) has the molecular formula C41H38N2O4S and a molecular weight of 654.83 g/mol. Its IUPAC name is [4-[(2S,4R,5R,6S)-2-[4-[3-(aminomethyl)phenyl]phenyl]-6-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol.

Molecular Properties

• Compound Name: [4-[(2S,4R,5R,6S)-2-[4-[3-(aminomethyl)phenyl]phenyl]-6-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol
• PubChem CID: 6687198
• Molecular Formula: C41H38N2O4S
• Molecular Weight: 654.83 g/mol
• Exact Mass: 654.26
• IUPAC Name: [4-[(2S,4R,5R,6S)-2-[4-[3-(aminomethyl)phenyl]phenyl]-6-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol
• SMILES: C[C@@H]1C(c2ccc(CO)cc2)O[C@H](c2ccc(-c3cccc(CN)c3)cc2)O[C@@H]1CSc1nc(-c2ccccc2)c(-c2ccccc2)o1
• InChI: InChI=1S/C41H38N2O4S/c1-27-36(26-48-41-43-37(31-10-4-2-5-11-31)39(47-41)32-12-6-3-7-13-32)45-40(46-38(27)33-17-15-28(25-44)16-18-33)34-21-19-30(20-22-34)35-14-8-9-29(23-35)24-42/h2-23,27,36,38,40,44H,24-26,42H2,1H3/t27-,36+,38?,40+/m0/s1
• InChIKey: QGUPPCYOPLHCDK-CCUCZVOCSA-N
• XLogP: 9.21
• TPSA: 90.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.83
LogP ≤ 5	9.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [4-[(2S,4R,5R,6S)-2-[4-[3-(aminomethyl)phenyl]phenyl]-6-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol (CID 6687198) is [4-[(2S,4R,5R,6S)-2-[4-[3-(aminomethyl)phenyl]phenyl]-6-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol.

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

The canonical SMILES for [4-[(2S,4R,5R,6S)-2-[4-[3-(aminomethyl)phenyl]phenyl]-6-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol is C[C@@H]1C(c2ccc(CO)cc2)O[C@H](c2ccc(-c3cccc(CN)c3)cc2)O[C@@H]1CSc1nc(-c2ccccc2)c(-c2ccccc2)o1.

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

The InChIKey is QGUPPCYOPLHCDK-CCUCZVOCSA-N. The full InChI is InChI=1S/C41H38N2O4S/c1-27-36(26-48-41-43-37(31-10-4-2-5-11-31)39(47-41)32-12-6-3-7-13-32)45-40(46-38(27)33-17-15-28(25-44)16-18-33)34-21-19-30(20-22-34)35-14-8-9-29(23-35)24-42/h2-23,27,36,38,40,44H,24-26,42H2,1H3/t27-,36+,38?,40+/m0/s1.

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

[4-[(2S,4R,5R,6S)-2-[4-[3-(aminomethyl)phenyl]phenyl]-6-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol has a molecular weight of 654.83 g/mol, XLogP of 9.21, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S,4R,5R,6S)-2-[4-[3-(aminomethyl)phenyl]phenyl]-6-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol is sourced from PubChem (CID 6687198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).