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

C33H33N5O3S — CID 6685819

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

[4-[(2S,4R,5R,6S)-2-[4-[3-(aminomethyl)phenyl]phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-4-yl]phenyl]methanol (PubChem CID 6685819) has the molecular formula C33H33N5O3S and a molecular weight of 579.73 g/mol. Its IUPAC name is [4-[(2S,4R,5R,6S)-2-[4-[3-(aminomethyl)phenyl]phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-4-yl]phenyl]methanol.

Molecular Properties

• Compound Name: [4-[(2S,4R,5R,6S)-2-[4-[3-(aminomethyl)phenyl]phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-4-yl]phenyl]methanol
• PubChem CID: 6685819
• Molecular Formula: C33H33N5O3S
• Molecular Weight: 579.73 g/mol
• Exact Mass: 579.23
• IUPAC Name: [4-[(2S,4R,5R,6S)-2-[4-[3-(aminomethyl)phenyl]phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-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]1CSc1nnnn1-c1ccccc1
• InChI: InChI=1S/C33H33N5O3S/c1-22-30(21-42-33-35-36-37-38(33)29-8-3-2-4-9-29)40-32(41-31(22)26-12-10-23(20-39)11-13-26)27-16-14-25(15-17-27)28-7-5-6-24(18-28)19-34/h2-18,22,30-32,39H,19-21,34H2,1H3/t22-,30+,31?,32+/m0/s1
• InChIKey: URPFANYZEVFLOO-YUZUQUAVSA-N
• XLogP: 5.86
• TPSA: 108.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.73
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of [4-[(2S,4R,5R,6S)-2-[4-[3-(aminomethyl)phenyl]phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-4-yl]phenyl]methanol (CID 6685819) is [4-[(2S,4R,5R,6S)-2-[4-[3-(aminomethyl)phenyl]phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-4-yl]phenyl]methanol.

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

The canonical SMILES for [4-[(2S,4R,5R,6S)-2-[4-[3-(aminomethyl)phenyl]phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-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]1CSc1nnnn1-c1ccccc1.

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

The InChIKey is URPFANYZEVFLOO-YUZUQUAVSA-N. The full InChI is InChI=1S/C33H33N5O3S/c1-22-30(21-42-33-35-36-37-38(33)29-8-3-2-4-9-29)40-32(41-31(22)26-12-10-23(20-39)11-13-26)27-16-14-25(15-17-27)28-7-5-6-24(18-28)19-34/h2-18,22,30-32,39H,19-21,34H2,1H3/t22-,30+,31?,32+/m0/s1.

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

[4-[(2S,4R,5R,6S)-2-[4-[3-(aminomethyl)phenyl]phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-4-yl]phenyl]methanol has a molecular weight of 579.73 g/mol, XLogP of 5.86, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S,4R,5R,6S)-2-[4-[3-(aminomethyl)phenyl]phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-4-yl]phenyl]methanol is sourced from PubChem (CID 6685819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).