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

C33H33N3O6S — CID 6699577

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

4-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid (PubChem CID 6699577) has the molecular formula C33H33N3O6S and a molecular weight of 599.71 g/mol. Its IUPAC name is 4-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid
• PubChem CID: 6699577
• Molecular Formula: C33H33N3O6S
• Molecular Weight: 599.71 g/mol
• Exact Mass: 599.21
• IUPAC Name: 4-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid
• SMILES: O=C(O)CCC(=O)NCc1ccccc1-c1ccc([C@H]2O[C@@H](CSc3ncccn3)C[C@@H](c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C33H33N3O6S/c37-20-22-6-8-24(9-7-22)29-18-27(21-43-33-34-16-3-17-35-33)41-32(42-29)25-12-10-23(11-13-25)28-5-2-1-4-26(28)19-36-30(38)14-15-31(39)40/h1-13,16-17,27,29,32,37H,14-15,18-21H2,(H,36,38)(H,39,40)/t27-,29+,32+/m1/s1
• InChIKey: ASSNLTUUWYDTNT-IGKQJQGVSA-N
• XLogP: 5.45
• TPSA: 130.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.71
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid (CID 6699577) is 4-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid.

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

The canonical SMILES for 4-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid is O=C(O)CCC(=O)NCc1ccccc1-c1ccc([C@H]2O[C@@H](CSc3ncccn3)C[C@@H](c3ccc(CO)cc3)O2)cc1.

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

The InChIKey is ASSNLTUUWYDTNT-IGKQJQGVSA-N. The full InChI is InChI=1S/C33H33N3O6S/c37-20-22-6-8-24(9-7-22)29-18-27(21-43-33-34-16-3-17-35-33)41-32(42-29)25-12-10-23(11-13-25)28-5-2-1-4-26(28)19-36-30(38)14-15-31(39)40/h1-13,16-17,27,29,32,37H,14-15,18-21H2,(H,36,38)(H,39,40)/t27-,29+,32+/m1/s1.

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

4-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid has a molecular weight of 599.71 g/mol, XLogP of 5.45, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 6699577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).