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

C36H39N3O6S — CID 6676544

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

7-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-7-oxoheptanoic acid (PubChem CID 6676544) has the molecular formula C36H39N3O6S and a molecular weight of 641.79 g/mol. Its IUPAC name is 7-[[3-[4-[(2S,4R,6S)-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-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-7-oxoheptanoic acid
• PubChem CID: 6676544
• Molecular Formula: C36H39N3O6S
• Molecular Weight: 641.79 g/mol
• Exact Mass: 641.26
• IUPAC Name: 7-[[3-[4-[(2S,4R,6S)-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(-c2ccc([C@@H]3O[C@H](CSc4ncccn4)C[C@H](c4ccc(CO)cc4)O3)cc2)c1
• InChI: InChI=1S/C36H39N3O6S/c40-23-25-10-12-28(13-11-25)32-21-31(24-46-36-37-18-5-19-38-36)44-35(45-32)29-16-14-27(15-17-29)30-7-4-6-26(20-30)22-39-33(41)8-2-1-3-9-34(42)43/h4-7,10-20,31-32,35,40H,1-3,8-9,21-24H2,(H,39,41)(H,42,43)/t31-,32+,35+/m0/s1
• InChIKey: QOTAFINVXPFOGH-GTXBZULCSA-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-[4-[(2S,4R,6S)-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-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-7-oxoheptanoic acid (CID 6676544) is 7-[[3-[4-[(2S,4R,6S)-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-[4-[(2S,4R,6S)-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-[4-[(2S,4R,6S)-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(-c2ccc([C@@H]3O[C@H](CSc4ncccn4)C[C@H](c4ccc(CO)cc4)O3)cc2)c1.

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

The InChIKey is QOTAFINVXPFOGH-GTXBZULCSA-N. The full InChI is InChI=1S/C36H39N3O6S/c40-23-25-10-12-28(13-11-25)32-21-31(24-46-36-37-18-5-19-38-36)44-35(45-32)29-16-14-27(15-17-29)30-7-4-6-26(20-30)22-39-33(41)8-2-1-3-9-34(42)43/h4-7,10-20,31-32,35,40H,1-3,8-9,21-24H2,(H,39,41)(H,42,43)/t31-,32+,35+/m0/s1.

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

7-[[3-[4-[(2S,4R,6S)-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-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-7-oxoheptanoic acid is sourced from PubChem (CID 6676544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).