N-[[4-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]hexadecanamide

C43H59N5O5S — CID 6680374

About N-[[4-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]hexadecanamide

N-[[4-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]hexadecanamide (PubChem CID 6680374) has the molecular formula C43H59N5O5S and a molecular weight of 758.04 g/mol. Its IUPAC name is N-[[4-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]hexadecanamide.

Molecular Properties

• Compound Name: N-[[4-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]hexadecanamide
• PubChem CID: 6680374
• Molecular Formula: C43H59N5O5S
• Molecular Weight: 758.04 g/mol
• Exact Mass: 757.42
• IUPAC Name: N-[[4-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]hexadecanamide
• SMILES: CCCCCCCCCCCCCCCC(=O)NCc1ccc(C2OC(c3ccc(CO)cc3)[C@@H](C)[C@@H](CSc3nnnn3-c3ccc(O)cc3)O2)cc1
• InChI: InChI=1S/C43H59N5O5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-40(51)44-29-33-17-23-36(24-18-33)42-52-39(32(2)41(53-42)35-21-19-34(30-49)20-22-35)31-54-43-45-46-47-48(43)37-25-27-38(50)28-26-37/h17-28,32,39,41-42,49-50H,3-16,29-31H2,1-2H3,(H,44,51)/t32-,39+,41?,42?/m0/s1
• InChIKey: NFFFZPXMEJXERA-ITKNXTHQSA-N
• XLogP: 9.54
• TPSA: 131.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.04
LogP ≤ 5	9.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]hexadecanamide?

The IUPAC name of N-[[4-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]hexadecanamide (CID 6680374) is N-[[4-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]hexadecanamide.

What is the SMILES notation for N-[[4-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]hexadecanamide?

The canonical SMILES for N-[[4-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]hexadecanamide is CCCCCCCCCCCCCCCC(=O)NCc1ccc(C2OC(c3ccc(CO)cc3)[C@@H](C)[C@@H](CSc3nnnn3-c3ccc(O)cc3)O2)cc1.

What is the InChIKey of N-[[4-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]hexadecanamide?

The InChIKey is NFFFZPXMEJXERA-ITKNXTHQSA-N. The full InChI is InChI=1S/C43H59N5O5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-40(51)44-29-33-17-23-36(24-18-33)42-52-39(32(2)41(53-42)35-21-19-34(30-49)20-22-35)31-54-43-45-46-47-48(43)37-25-27-38(50)28-26-37/h17-28,32,39,41-42,49-50H,3-16,29-31H2,1-2H3,(H,44,51)/t32-,39+,41?,42?/m0/s1.

What are the key properties of N-[[4-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]hexadecanamide?

N-[[4-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]hexadecanamide has a molecular weight of 758.04 g/mol, XLogP of 9.54, 23 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]hexadecanamide is sourced from PubChem (CID 6680374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).