6-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid

C36H38N2O7S — CID 6673613

About 6-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid

6-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid (PubChem CID 6673613) has the molecular formula C36H38N2O7S and a molecular weight of 642.77 g/mol. Its IUPAC name is 6-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid.

Molecular Properties

• Compound Name: 6-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid
• PubChem CID: 6673613
• Molecular Formula: C36H38N2O7S
• Molecular Weight: 642.77 g/mol
• Exact Mass: 642.24
• IUPAC Name: 6-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid
• SMILES: O=C(O)CCCCC(=O)NCc1cccc(-c2cccc([C@H]3O[C@@H](CSc4cccc[n+]4[O-])C[C@@H](c4ccc(CO)cc4)O3)c2)c1
• InChI: InChI=1S/C36H38N2O7S/c39-23-25-14-16-27(17-15-25)32-21-31(24-46-34-12-3-4-18-38(34)43)44-36(45-32)30-10-6-9-29(20-30)28-8-5-7-26(19-28)22-37-33(40)11-1-2-13-35(41)42/h3-10,12,14-20,31-32,36,39H,1-2,11,13,21-24H2,(H,37,40)(H,41,42)/t31-,32+,36+/m1/s1
• InChIKey: RTZFABPUGBNZAT-QCNZEISBSA-N
• XLogP: 6.08
• TPSA: 132.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.77
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid?

The IUPAC name of 6-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid (CID 6673613) is 6-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid.

What is the SMILES notation for 6-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid?

The canonical SMILES for 6-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid is O=C(O)CCCCC(=O)NCc1cccc(-c2cccc([C@H]3O[C@@H](CSc4cccc[n+]4[O-])C[C@@H](c4ccc(CO)cc4)O3)c2)c1.

What is the InChIKey of 6-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid?

The InChIKey is RTZFABPUGBNZAT-QCNZEISBSA-N. The full InChI is InChI=1S/C36H38N2O7S/c39-23-25-14-16-27(17-15-25)32-21-31(24-46-34-12-3-4-18-38(34)43)44-36(45-32)30-10-6-9-29(20-30)28-8-5-7-26(19-28)22-37-33(40)11-1-2-13-35(41)42/h3-10,12,14-20,31-32,36,39H,1-2,11,13,21-24H2,(H,37,40)(H,41,42)/t31-,32+,36+/m1/s1.

What are the key properties of 6-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid?

6-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid has a molecular weight of 642.77 g/mol, XLogP of 6.08, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid is sourced from PubChem (CID 6673613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).