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

C27H29N5O3S — CID 6694641

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

[4-[(2S,4R,6S)-2-[3-[3-(aminomethyl)phenyl]phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-4-yl]phenyl]methanol (PubChem CID 6694641) has the molecular formula C27H29N5O3S and a molecular weight of 503.63 g/mol. Its IUPAC name is [4-[(2S,4R,6S)-2-[3-[3-(aminomethyl)phenyl]phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-4-yl]phenyl]methanol.

Molecular Properties

• Compound Name: [4-[(2S,4R,6S)-2-[3-[3-(aminomethyl)phenyl]phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-4-yl]phenyl]methanol
• PubChem CID: 6694641
• Molecular Formula: C27H29N5O3S
• Molecular Weight: 503.63 g/mol
• Exact Mass: 503.20
• IUPAC Name: [4-[(2S,4R,6S)-2-[3-[3-(aminomethyl)phenyl]phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-4-yl]phenyl]methanol
• SMILES: Cn1nnnc1SC[C@@H]1C[C@H](c2ccc(CO)cc2)O[C@H](c2cccc(-c3cccc(CN)c3)c2)O1
• InChI: InChI=1S/C27H29N5O3S/c1-32-27(29-30-31-32)36-17-24-14-25(20-10-8-18(16-33)9-11-20)35-26(34-24)23-7-3-6-22(13-23)21-5-2-4-19(12-21)15-28/h2-13,24-26,33H,14-17,28H2,1H3/t24-,25+,26+/m0/s1
• InChIKey: FOQPQTDESSITMQ-JIMJEQGWSA-N
• XLogP: 4.17
• TPSA: 108.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.63
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of [4-[(2S,4R,6S)-2-[3-[3-(aminomethyl)phenyl]phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-4-yl]phenyl]methanol (CID 6694641) is [4-[(2S,4R,6S)-2-[3-[3-(aminomethyl)phenyl]phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-4-yl]phenyl]methanol.

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

The canonical SMILES for [4-[(2S,4R,6S)-2-[3-[3-(aminomethyl)phenyl]phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-4-yl]phenyl]methanol is Cn1nnnc1SC[C@@H]1C[C@H](c2ccc(CO)cc2)O[C@H](c2cccc(-c3cccc(CN)c3)c2)O1.

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

The InChIKey is FOQPQTDESSITMQ-JIMJEQGWSA-N. The full InChI is InChI=1S/C27H29N5O3S/c1-32-27(29-30-31-32)36-17-24-14-25(20-10-8-18(16-33)9-11-20)35-26(34-24)23-7-3-6-22(13-23)21-5-2-4-19(12-21)15-28/h2-13,24-26,33H,14-17,28H2,1H3/t24-,25+,26+/m0/s1.

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

[4-[(2S,4R,6S)-2-[3-[3-(aminomethyl)phenyl]phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-4-yl]phenyl]methanol has a molecular weight of 503.63 g/mol, XLogP of 4.17, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S,4R,6S)-2-[3-[3-(aminomethyl)phenyl]phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-4-yl]phenyl]methanol is sourced from PubChem (CID 6694641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).