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

C36H39N3O6S — CID 6672968

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

7-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-7-oxoheptanoic acid (PubChem CID 6672968) has the molecular formula C36H39N3O6S and a molecular weight of 641.79 g/mol. Its IUPAC name is 7-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-7-oxoheptanoic acid.

Molecular Properties

• Compound Name: 7-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-7-oxoheptanoic acid
• PubChem CID: 6672968
• Molecular Formula: C36H39N3O6S
• Molecular Weight: 641.79 g/mol
• Exact Mass: 641.26
• IUPAC Name: 7-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-7-oxoheptanoic acid
• SMILES: O=C(O)CCCCCC(=O)NCc1cccc(-c2cccc([C@H]3O[C@@H](CSc4ncccn4)C[C@@H](c4ccc(CO)cc4)O3)c2)c1
• InChI: InChI=1S/C36H39N3O6S/c40-23-25-13-15-27(16-14-25)32-21-31(24-46-36-37-17-6-18-38-36)44-35(45-32)30-10-5-9-29(20-30)28-8-4-7-26(19-28)22-39-33(41)11-2-1-3-12-34(42)43/h4-10,13-20,31-32,35,40H,1-3,11-12,21-24H2,(H,39,41)(H,42,43)/t31-,32+,35+/m1/s1
• InChIKey: WJMWIXDKPKPERL-RASJINCSSA-N
• XLogP: 6.62
• TPSA: 130.87 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	641.79
LogP ≤ 5	6.62
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-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-7-oxoheptanoic acid?

The IUPAC name of 7-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-7-oxoheptanoic acid (CID 6672968) is 7-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-7-oxoheptanoic acid.

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

The canonical SMILES for 7-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-7-oxoheptanoic acid is O=C(O)CCCCCC(=O)NCc1cccc(-c2cccc([C@H]3O[C@@H](CSc4ncccn4)C[C@@H](c4ccc(CO)cc4)O3)c2)c1.

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

The InChIKey is WJMWIXDKPKPERL-RASJINCSSA-N. The full InChI is InChI=1S/C36H39N3O6S/c40-23-25-13-15-27(16-14-25)32-21-31(24-46-36-37-17-6-18-38-36)44-35(45-32)30-10-5-9-29(20-30)28-8-4-7-26(19-28)22-39-33(41)11-2-1-3-12-34(42)43/h4-10,13-20,31-32,35,40H,1-3,11-12,21-24H2,(H,39,41)(H,42,43)/t31-,32+,35+/m1/s1.

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

7-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-7-oxoheptanoic acid has a molecular weight of 641.79 g/mol, XLogP of 6.62, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-7-oxoheptanoic acid is sourced from PubChem (CID 6672968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).