[(2S)-1-[[4-[(2S,4S,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate

C32H36N2O7S — CID 6696778

About [(2S)-1-[[4-[(2S,4S,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate

[(2S)-1-[[4-[(2S,4S,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate (PubChem CID 6696778) has the molecular formula C32H36N2O7S and a molecular weight of 592.71 g/mol. Its IUPAC name is [(2S)-1-[[4-[(2S,4S,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate.

Molecular Properties

• Compound Name: [(2S)-1-[[4-[(2S,4S,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate
• PubChem CID: 6696778
• Molecular Formula: C32H36N2O7S
• Molecular Weight: 592.71 g/mol
• Exact Mass: 592.22
• IUPAC Name: [(2S)-1-[[4-[(2S,4S,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate
• SMILES: CC(=O)Nc1ccc(SC[C@@H]2C[C@H](c3ccc(CO)cc3)O[C@H](c3ccc(CNC(=O)[C@H](C)OC(C)=O)cc3)O2)cc1
• InChI: InChI=1S/C32H36N2O7S/c1-20(39-22(3)37)31(38)33-17-23-4-10-26(11-5-23)32-40-28(16-30(41-32)25-8-6-24(18-35)7-9-25)19-42-29-14-12-27(13-15-29)34-21(2)36/h4-15,20,28,30,32,35H,16-19H2,1-3H3,(H,33,38)(H,34,36)/t20-,28-,30+,32+/m0/s1
• InChIKey: YZMBCOHGFJYZND-YYZBNBCHSA-N
• XLogP: 5.04
• TPSA: 123.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.71
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[4-[(2S,4S,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate?

The IUPAC name of [(2S)-1-[[4-[(2S,4S,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate (CID 6696778) is [(2S)-1-[[4-[(2S,4S,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate.

What is the SMILES notation for [(2S)-1-[[4-[(2S,4S,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate?

The canonical SMILES for [(2S)-1-[[4-[(2S,4S,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate is CC(=O)Nc1ccc(SC[C@@H]2C[C@H](c3ccc(CO)cc3)O[C@H](c3ccc(CNC(=O)[C@H](C)OC(C)=O)cc3)O2)cc1.

What is the InChIKey of [(2S)-1-[[4-[(2S,4S,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate?

The InChIKey is YZMBCOHGFJYZND-YYZBNBCHSA-N. The full InChI is InChI=1S/C32H36N2O7S/c1-20(39-22(3)37)31(38)33-17-23-4-10-26(11-5-23)32-40-28(16-30(41-32)25-8-6-24(18-35)7-9-25)19-42-29-14-12-27(13-15-29)34-21(2)36/h4-15,20,28,30,32,35H,16-19H2,1-3H3,(H,33,38)(H,34,36)/t20-,28-,30+,32+/m0/s1.

What are the key properties of [(2S)-1-[[4-[(2S,4S,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate?

[(2S)-1-[[4-[(2S,4S,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate has a molecular weight of 592.71 g/mol, XLogP of 5.04, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[4-[(2S,4S,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate is sourced from PubChem (CID 6696778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).