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

C27H31N3O6S — CID 6673046

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

5-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid (PubChem CID 6673046) has the molecular formula C27H31N3O6S and a molecular weight of 525.63 g/mol. Its IUPAC name is 5-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid
• PubChem CID: 6673046
• Molecular Formula: C27H31N3O6S
• Molecular Weight: 525.63 g/mol
• Exact Mass: 525.19
• IUPAC Name: 5-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid
• SMILES: Cn1ccnc1SC[C@H]1C[C@@H](c2ccc(CO)cc2)O[C@@H](c2cccc(NC(=O)CCCC(=O)O)c2)O1
• InChI: InChI=1S/C27H31N3O6S/c1-30-13-12-28-27(30)37-17-22-15-23(19-10-8-18(16-31)9-11-19)36-26(35-22)20-4-2-5-21(14-20)29-24(32)6-3-7-25(33)34/h2,4-5,8-14,22-23,26,31H,3,6-7,15-17H2,1H3,(H,29,32)(H,33,34)/t22-,23+,26+/m1/s1
• InChIKey: JLIYJIXXSGHBMT-UMFSSWHCSA-N
• XLogP: 4.44
• TPSA: 122.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.63
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid?

The IUPAC name of 5-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid (CID 6673046) is 5-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid.

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

The canonical SMILES for 5-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid is Cn1ccnc1SC[C@H]1C[C@@H](c2ccc(CO)cc2)O[C@@H](c2cccc(NC(=O)CCCC(=O)O)c2)O1.

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

The InChIKey is JLIYJIXXSGHBMT-UMFSSWHCSA-N. The full InChI is InChI=1S/C27H31N3O6S/c1-30-13-12-28-27(30)37-17-22-15-23(19-10-8-18(16-31)9-11-19)36-26(35-22)20-4-2-5-21(14-20)29-24(32)6-3-7-25(33)34/h2,4-5,8-14,22-23,26,31H,3,6-7,15-17H2,1H3,(H,29,32)(H,33,34)/t22-,23+,26+/m1/s1.

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

5-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid has a molecular weight of 525.63 g/mol, XLogP of 4.44, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid is sourced from PubChem (CID 6673046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).