7-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-7-oxoheptanoic acid

C36H41N3O6S — CID 3603053

About 7-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-7-oxoheptanoic acid

7-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-7-oxoheptanoic acid (PubChem CID 3603053) has the molecular formula C36H41N3O6S and a molecular weight of 643.81 g/mol. Its IUPAC name is 7-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-7-oxoheptanoic acid.

Molecular Properties

• Compound Name: 7-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-7-oxoheptanoic acid
• PubChem CID: 3603053
• Molecular Formula: C36H41N3O6S
• Molecular Weight: 643.81 g/mol
• Exact Mass: 643.27
• IUPAC Name: 7-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-7-oxoheptanoic acid
• SMILES: Cn1ccnc1SCC1CC(c2ccc(CO)cc2)OC(c2ccc(-c3ccccc3CNC(=O)CCCCCC(=O)O)cc2)O1
• InChI: InChI=1S/C36H41N3O6S/c1-39-20-19-37-36(39)46-24-30-21-32(27-13-11-25(23-40)12-14-27)45-35(44-30)28-17-15-26(16-18-28)31-8-6-5-7-29(31)22-38-33(41)9-3-2-4-10-34(42)43/h5-8,11-20,30,32,35,40H,2-4,9-10,21-24H2,1H3,(H,38,41)(H,42,43)
• InChIKey: ORNMUCPZYVRAFQ-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 122.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.81
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-7-oxoheptanoic acid?

The IUPAC name of 7-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-7-oxoheptanoic acid (CID 3603053) is 7-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-7-oxoheptanoic acid.

What is the SMILES notation for 7-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-7-oxoheptanoic acid?

The canonical SMILES for 7-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-7-oxoheptanoic acid is Cn1ccnc1SCC1CC(c2ccc(CO)cc2)OC(c2ccc(-c3ccccc3CNC(=O)CCCCCC(=O)O)cc2)O1.

What is the InChIKey of 7-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-7-oxoheptanoic acid?

The InChIKey is ORNMUCPZYVRAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N3O6S/c1-39-20-19-37-36(39)46-24-30-21-32(27-13-11-25(23-40)12-14-27)45-35(44-30)28-17-15-26(16-18-28)31-8-6-5-7-29(31)22-38-33(41)9-3-2-4-10-34(42)43/h5-8,11-20,30,32,35,40H,2-4,9-10,21-24H2,1H3,(H,38,41)(H,42,43).

What are the key properties of 7-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-7-oxoheptanoic acid?

7-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-7-oxoheptanoic acid has a molecular weight of 643.81 g/mol, XLogP of 6.57, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-7-oxoheptanoic acid is sourced from PubChem (CID 3603053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).