[(2S)-1-[[3-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate

C41H48N2O7 — CID 6691039

About [(2S)-1-[[3-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate

[(2S)-1-[[3-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate (PubChem CID 6691039) has the molecular formula C41H48N2O7 and a molecular weight of 680.84 g/mol. Its IUPAC name is [(2S)-1-[[3-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate.

Molecular Properties

• Compound Name: [(2S)-1-[[3-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate
• PubChem CID: 6691039
• Molecular Formula: C41H48N2O7
• Molecular Weight: 680.84 g/mol
• Exact Mass: 680.35
• IUPAC Name: [(2S)-1-[[3-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate
• SMILES: CC(=O)O[C@@H](C)C(=O)NCc1cccc(-c2cccc([C@@H]3OC(c4ccc(CO)cc4)[C@H](C)[C@H](CN(C)[C@@H](C)[C@H](O)c4ccccc4)O3)c2)c1
• InChI: InChI=1S/C41H48N2O7/c1-26-37(24-43(5)27(2)38(46)32-12-7-6-8-13-32)49-41(50-39(26)33-19-17-30(25-44)18-20-33)36-16-10-15-35(22-36)34-14-9-11-31(21-34)23-42-40(47)28(3)48-29(4)45/h6-22,26-28,37-39,41,44,46H,23-25H2,1-5H3,(H,42,47)/t26-,27+,28+,37+,38+,39?,41+/m1/s1
• InChIKey: JYWDBPZTHIDMLY-JUCLFSNASA-N
• XLogP: 6.26
• TPSA: 117.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.84
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[3-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate?

The IUPAC name of [(2S)-1-[[3-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate (CID 6691039) is [(2S)-1-[[3-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate.

What is the SMILES notation for [(2S)-1-[[3-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate?

The canonical SMILES for [(2S)-1-[[3-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate is CC(=O)O[C@@H](C)C(=O)NCc1cccc(-c2cccc([C@@H]3OC(c4ccc(CO)cc4)[C@H](C)[C@H](CN(C)[C@@H](C)[C@H](O)c4ccccc4)O3)c2)c1.

What is the InChIKey of [(2S)-1-[[3-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate?

The InChIKey is JYWDBPZTHIDMLY-JUCLFSNASA-N. The full InChI is InChI=1S/C41H48N2O7/c1-26-37(24-43(5)27(2)38(46)32-12-7-6-8-13-32)49-41(50-39(26)33-19-17-30(25-44)18-20-33)36-16-10-15-35(22-36)34-14-9-11-31(21-34)23-42-40(47)28(3)48-29(4)45/h6-22,26-28,37-39,41,44,46H,23-25H2,1-5H3,(H,42,47)/t26-,27+,28+,37+,38+,39?,41+/m1/s1.

What are the key properties of [(2S)-1-[[3-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate?

[(2S)-1-[[3-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate has a molecular weight of 680.84 g/mol, XLogP of 6.26, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[3-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate is sourced from PubChem (CID 6691039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).