7-[[2-[4-[(2R,4R,6S)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-7-oxoheptanoic acid

C35H37Cl2N3O6 — CID 6673820

About 7-[[2-[4-[(2R,4R,6S)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-7-oxoheptanoic acid

7-[[2-[4-[(2R,4R,6S)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-7-oxoheptanoic acid (PubChem CID 6673820) has the molecular formula C35H37Cl2N3O6 and a molecular weight of 666.60 g/mol. Its IUPAC name is 7-[[2-[4-[(2R,4R,6S)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-7-oxoheptanoic acid.

Molecular Properties

• Compound Name: 7-[[2-[4-[(2R,4R,6S)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-7-oxoheptanoic acid
• PubChem CID: 6673820
• Molecular Formula: C35H37Cl2N3O6
• Molecular Weight: 666.60 g/mol
• Exact Mass: 665.21
• IUPAC Name: 7-[[2-[4-[(2R,4R,6S)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-7-oxoheptanoic acid
• SMILES: O=C(O)CCCCCC(=O)NCc1ccccc1-c1ccc([C@H]2O[C@@H](Cn3cnc(Cl)c3Cl)C[C@@H](c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C35H37Cl2N3O6/c36-33-34(37)40(22-39-33)20-28-18-30(25-12-10-23(21-41)11-13-25)46-35(45-28)26-16-14-24(15-17-26)29-7-5-4-6-27(29)19-38-31(42)8-2-1-3-9-32(43)44/h4-7,10-17,22,28,30,35,41H,1-3,8-9,18-21H2,(H,38,42)(H,43,44)/t28-,30+,35+/m1/s1
• InChIKey: HXDRIMFRYAVNQB-DKQXMDEESA-N
• XLogP: 7.25
• TPSA: 122.91 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	666.60
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[[2-[4-[(2R,4R,6S)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-7-oxoheptanoic acid?

The IUPAC name of 7-[[2-[4-[(2R,4R,6S)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-7-oxoheptanoic acid (CID 6673820) is 7-[[2-[4-[(2R,4R,6S)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-7-oxoheptanoic acid.

What is the SMILES notation for 7-[[2-[4-[(2R,4R,6S)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-7-oxoheptanoic acid?

The canonical SMILES for 7-[[2-[4-[(2R,4R,6S)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-7-oxoheptanoic acid is O=C(O)CCCCCC(=O)NCc1ccccc1-c1ccc([C@H]2O[C@@H](Cn3cnc(Cl)c3Cl)C[C@@H](c3ccc(CO)cc3)O2)cc1.

What is the InChIKey of 7-[[2-[4-[(2R,4R,6S)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-7-oxoheptanoic acid?

The InChIKey is HXDRIMFRYAVNQB-DKQXMDEESA-N. The full InChI is InChI=1S/C35H37Cl2N3O6/c36-33-34(37)40(22-39-33)20-28-18-30(25-12-10-23(21-41)11-13-25)46-35(45-28)26-16-14-24(15-17-26)29-7-5-4-6-27(29)19-38-31(42)8-2-1-3-9-32(43)44/h4-7,10-17,22,28,30,35,41H,1-3,8-9,18-21H2,(H,38,42)(H,43,44)/t28-,30+,35+/m1/s1.

What are the key properties of 7-[[2-[4-[(2R,4R,6S)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-7-oxoheptanoic acid?

7-[[2-[4-[(2R,4R,6S)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-7-oxoheptanoic acid has a molecular weight of 666.60 g/mol, XLogP of 7.25, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[2-[4-[(2R,4R,6S)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-7-oxoheptanoic acid is sourced from PubChem (CID 6673820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).