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

C27H29Cl2N3O6 — CID 6683948

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

5-[3-[(2S,4S,5R,6R)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid (PubChem CID 6683948) has the molecular formula C27H29Cl2N3O6 and a molecular weight of 562.45 g/mol. Its IUPAC name is 5-[3-[(2S,4S,5R,6R)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[3-[(2S,4S,5R,6R)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid
• PubChem CID: 6683948
• Molecular Formula: C27H29Cl2N3O6
• Molecular Weight: 562.45 g/mol
• Exact Mass: 561.14
• IUPAC Name: 5-[3-[(2S,4S,5R,6R)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid
• SMILES: C[C@@H]1C(c2ccc(CO)cc2)O[C@H](c2cccc(NC(=O)CCCC(=O)O)c2)O[C@@H]1Cn1cnc(Cl)c1Cl
• InChI: InChI=1S/C27H29Cl2N3O6/c1-16-21(13-32-15-30-25(28)26(32)29)37-27(38-24(16)18-10-8-17(14-33)9-11-18)19-4-2-5-20(12-19)31-22(34)6-3-7-23(35)36/h2,4-5,8-12,15-16,21,24,27,33H,3,6-7,13-14H2,1H3,(H,31,34)(H,35,36)/t16-,21+,24?,27+/m0/s1
• InChIKey: JZSWFGWWSXKTGW-DSRCCCDPSA-N
• XLogP: 5.37
• TPSA: 122.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.45
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-[3-[(2S,4S,5R,6R)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid (CID 6683948) is 5-[3-[(2S,4S,5R,6R)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid.

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

The canonical SMILES for 5-[3-[(2S,4S,5R,6R)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid is C[C@@H]1C(c2ccc(CO)cc2)O[C@H](c2cccc(NC(=O)CCCC(=O)O)c2)O[C@@H]1Cn1cnc(Cl)c1Cl.

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

The InChIKey is JZSWFGWWSXKTGW-DSRCCCDPSA-N. The full InChI is InChI=1S/C27H29Cl2N3O6/c1-16-21(13-32-15-30-25(28)26(32)29)37-27(38-24(16)18-10-8-17(14-33)9-11-18)19-4-2-5-20(12-19)31-22(34)6-3-7-23(35)36/h2,4-5,8-12,15-16,21,24,27,33H,3,6-7,13-14H2,1H3,(H,31,34)(H,35,36)/t16-,21+,24?,27+/m0/s1.

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

5-[3-[(2S,4S,5R,6R)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid has a molecular weight of 562.45 g/mol, XLogP of 5.37, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[(2S,4S,5R,6R)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid is sourced from PubChem (CID 6683948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).