5-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid

C29H32N2O7S — CID 6705514

About 5-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid

5-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid (PubChem CID 6705514) has the molecular formula C29H32N2O7S and a molecular weight of 552.65 g/mol. Its IUPAC name is 5-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid
• PubChem CID: 6705514
• Molecular Formula: C29H32N2O7S
• Molecular Weight: 552.65 g/mol
• Exact Mass: 552.19
• IUPAC Name: 5-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid
• SMILES: C[C@H]1C(c2ccc(CO)cc2)O[C@@H](c2ccc(NC(=O)CCCC(=O)O)cc2)O[C@H]1CSc1cccc[n+]1[O-]
• InChI: InChI=1S/C29H32N2O7S/c1-19-24(18-39-26-6-2-3-16-31(26)36)37-29(38-28(19)21-10-8-20(17-32)9-11-21)22-12-14-23(15-13-22)30-25(33)5-4-7-27(34)35/h2-3,6,8-16,19,24,28-29,32H,4-5,7,17-18H2,1H3,(H,30,33)(H,34,35)/t19-,24+,28?,29+/m1/s1
• InChIKey: OPRUSTXAVSBHMP-ZIYNXMTISA-N
• XLogP: 4.59
• TPSA: 132.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.65
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	3
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 5-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid?

The IUPAC name of 5-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid (CID 6705514) is 5-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid.

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

The canonical SMILES for 5-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid is C[C@H]1C(c2ccc(CO)cc2)O[C@@H](c2ccc(NC(=O)CCCC(=O)O)cc2)O[C@H]1CSc1cccc[n+]1[O-].

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

The InChIKey is OPRUSTXAVSBHMP-ZIYNXMTISA-N. The full InChI is InChI=1S/C29H32N2O7S/c1-19-24(18-39-26-6-2-3-16-31(26)36)37-29(38-28(19)21-10-8-20(17-32)9-11-21)22-12-14-23(15-13-22)30-25(33)5-4-7-27(34)35/h2-3,6,8-16,19,24,28-29,32H,4-5,7,17-18H2,1H3,(H,30,33)(H,34,35)/t19-,24+,28?,29+/m1/s1.

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

5-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid has a molecular weight of 552.65 g/mol, XLogP of 4.59, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid is sourced from PubChem (CID 6705514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).