N-[[2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide

C37H35N3O5S — CID 6683667

About N-[[2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide

N-[[2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide (PubChem CID 6683667) has the molecular formula C37H35N3O5S and a molecular weight of 633.77 g/mol. Its IUPAC name is N-[[2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[[2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide
• PubChem CID: 6683667
• Molecular Formula: C37H35N3O5S
• Molecular Weight: 633.77 g/mol
• Exact Mass: 633.23
• IUPAC Name: N-[[2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide
• SMILES: C[C@@H]1C(c2ccc(CO)cc2)O[C@H](c2ccc(-c3ccccc3CNC(=O)c3cccnc3)cc2)O[C@@H]1CSc1cccc[n+]1[O-]
• InChI: InChI=1S/C37H35N3O5S/c1-25-33(24-46-34-10-4-5-20-40(34)43)44-37(45-35(25)28-13-11-26(23-41)12-14-28)29-17-15-27(16-18-29)32-9-3-2-7-30(32)22-39-36(42)31-8-6-19-38-21-31/h2-21,25,33,35,37,41H,22-24H2,1H3,(H,39,42)/t25-,33+,35?,37+/m0/s1
• InChIKey: WYXXAGDVFPLKKK-GICVFNJTSA-N
• XLogP: 6.39
• TPSA: 107.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.77
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[[2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide (CID 6683667) is N-[[2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide.

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

The canonical SMILES for N-[[2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide is C[C@@H]1C(c2ccc(CO)cc2)O[C@H](c2ccc(-c3ccccc3CNC(=O)c3cccnc3)cc2)O[C@@H]1CSc1cccc[n+]1[O-].

What is the InChIKey of N-[[2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide?

The InChIKey is WYXXAGDVFPLKKK-GICVFNJTSA-N. The full InChI is InChI=1S/C37H35N3O5S/c1-25-33(24-46-34-10-4-5-20-40(34)43)44-37(45-35(25)28-13-11-26(23-41)12-14-28)29-17-15-27(16-18-29)32-9-3-2-7-30(32)22-39-36(42)31-8-6-19-38-21-31/h2-21,25,33,35,37,41H,22-24H2,1H3,(H,39,42)/t25-,33+,35?,37+/m0/s1.

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

N-[[2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide has a molecular weight of 633.77 g/mol, XLogP of 6.39, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 6683667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).