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

C27H29Cl2N3O6 — CID 6689714

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

4-[[4-[(2R,4R,5S,6S)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylamino]-4-oxobutanoic acid (PubChem CID 6689714) has the molecular formula C27H29Cl2N3O6 and a molecular weight of 562.45 g/mol. Its IUPAC name is 4-[[4-[(2R,4R,5S,6S)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylamino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[4-[(2R,4R,5S,6S)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylamino]-4-oxobutanoic acid
• PubChem CID: 6689714
• Molecular Formula: C27H29Cl2N3O6
• Molecular Weight: 562.45 g/mol
• Exact Mass: 561.14
• IUPAC Name: 4-[[4-[(2R,4R,5S,6S)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylamino]-4-oxobutanoic acid
• SMILES: C[C@H]1C(c2ccc(CO)cc2)O[C@@H](c2ccc(CNC(=O)CCC(=O)O)cc2)O[C@H]1Cn1cnc(Cl)c1Cl
• InChI: InChI=1S/C27H29Cl2N3O6/c1-16-21(13-32-15-31-25(28)26(32)29)37-27(38-24(16)19-6-4-18(14-33)5-7-19)20-8-2-17(3-9-20)12-30-22(34)10-11-23(35)36/h2-9,15-16,21,24,27,33H,10-14H2,1H3,(H,30,34)(H,35,36)/t16-,21+,24?,27+/m1/s1
• InChIKey: PCCMWELEFVDWBG-VRHADHOUSA-N
• XLogP: 4.65
• TPSA: 122.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.45
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[[4-[(2R,4R,5S,6S)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylamino]-4-oxobutanoic acid (CID 6689714) is 4-[[4-[(2R,4R,5S,6S)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylamino]-4-oxobutanoic acid.

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

The canonical SMILES for 4-[[4-[(2R,4R,5S,6S)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylamino]-4-oxobutanoic acid is C[C@H]1C(c2ccc(CO)cc2)O[C@@H](c2ccc(CNC(=O)CCC(=O)O)cc2)O[C@H]1Cn1cnc(Cl)c1Cl.

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

The InChIKey is PCCMWELEFVDWBG-VRHADHOUSA-N. The full InChI is InChI=1S/C27H29Cl2N3O6/c1-16-21(13-32-15-31-25(28)26(32)29)37-27(38-24(16)19-6-4-18(14-33)5-7-19)20-8-2-17(3-9-20)12-30-22(34)10-11-23(35)36/h2-9,15-16,21,24,27,33H,10-14H2,1H3,(H,30,34)(H,35,36)/t16-,21+,24?,27+/m1/s1.

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

4-[[4-[(2R,4R,5S,6S)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylamino]-4-oxobutanoic acid has a molecular weight of 562.45 g/mol, XLogP of 4.65, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[(2R,4R,5S,6S)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 6689714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).