5-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid

C35H36N2O6S — CID 6672890

About 5-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid

5-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid (PubChem CID 6672890) has the molecular formula C35H36N2O6S and a molecular weight of 612.75 g/mol. Its IUPAC name is 5-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid
• PubChem CID: 6672890
• Molecular Formula: C35H36N2O6S
• Molecular Weight: 612.75 g/mol
• Exact Mass: 612.23
• IUPAC Name: 5-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid
• SMILES: O=C(O)CCCC(=O)NCc1cccc(-c2cccc([C@H]3O[C@@H](CSc4ccccn4)C[C@@H](c4ccc(CO)cc4)O3)c2)c1
• InChI: InChI=1S/C35H36N2O6S/c38-22-24-13-15-26(16-14-24)31-20-30(23-44-33-11-1-2-17-36-33)42-35(43-31)29-9-4-8-28(19-29)27-7-3-6-25(18-27)21-37-32(39)10-5-12-34(40)41/h1-4,6-9,11,13-19,30-31,35,38H,5,10,12,20-23H2,(H,37,39)(H,40,41)/t30-,31+,35+/m1/s1
• InChIKey: JOSWQGFVECCWGZ-ZODNTCIQSA-N
• XLogP: 6.45
• TPSA: 117.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.75
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid?

The IUPAC name of 5-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid (CID 6672890) is 5-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid.

What is the SMILES notation for 5-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid?

The canonical SMILES for 5-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid is O=C(O)CCCC(=O)NCc1cccc(-c2cccc([C@H]3O[C@@H](CSc4ccccn4)C[C@@H](c4ccc(CO)cc4)O3)c2)c1.

What is the InChIKey of 5-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid?

The InChIKey is JOSWQGFVECCWGZ-ZODNTCIQSA-N. The full InChI is InChI=1S/C35H36N2O6S/c38-22-24-13-15-26(16-14-24)31-20-30(23-44-33-11-1-2-17-36-33)42-35(43-31)29-9-4-8-28(19-29)27-7-3-6-25(18-27)21-37-32(39)10-5-12-34(40)41/h1-4,6-9,11,13-19,30-31,35,38H,5,10,12,20-23H2,(H,37,39)(H,40,41)/t30-,31+,35+/m1/s1.

What are the key properties of 5-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid?

5-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid has a molecular weight of 612.75 g/mol, XLogP of 6.45, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid is sourced from PubChem (CID 6672890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).