methyl (2S)-2-[[4-[(2R,4R,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]-3-phenylpropanoate

C39H45N3O8 — CID 6702946

About methyl (2S)-2-[[4-[(2R,4R,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]-3-phenylpropanoate

methyl (2S)-2-[[4-[(2R,4R,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]-3-phenylpropanoate (PubChem CID 6702946) has the molecular formula C39H45N3O8 and a molecular weight of 683.80 g/mol. Its IUPAC name is methyl (2S)-2-[[4-[(2R,4R,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[4-[(2R,4R,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
• PubChem CID: 6702946
• Molecular Formula: C39H45N3O8
• Molecular Weight: 683.80 g/mol
• Exact Mass: 683.32
• IUPAC Name: methyl (2S)-2-[[4-[(2R,4R,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
• SMILES: COC(=O)[C@H](Cc1ccccc1)NC(=O)NCc1ccc([C@H]2O[C@@H](CN(C)C[C@@H](O)c3cccc(O)c3)C[C@@H](c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C39H45N3O8/c1-42(24-35(45)31-9-6-10-32(44)20-31)23-33-21-36(29-15-13-28(25-43)14-16-29)50-38(49-33)30-17-11-27(12-18-30)22-40-39(47)41-34(37(46)48-2)19-26-7-4-3-5-8-26/h3-18,20,33-36,38,43-45H,19,21-25H2,1-2H3,(H2,40,41,47)/t33-,34+,35-,36+,38+/m1/s1
• InChIKey: OFHWVIOJJWXHON-WTNNWPEQSA-N
• XLogP: 4.68
• TPSA: 149.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	683.80
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[4-[(2R,4R,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]-3-phenylpropanoate?

The IUPAC name of methyl (2S)-2-[[4-[(2R,4R,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]-3-phenylpropanoate (CID 6702946) is methyl (2S)-2-[[4-[(2R,4R,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]-3-phenylpropanoate.

What is the SMILES notation for methyl (2S)-2-[[4-[(2R,4R,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]-3-phenylpropanoate?

The canonical SMILES for methyl (2S)-2-[[4-[(2R,4R,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)NCc1ccc([C@H]2O[C@@H](CN(C)C[C@@H](O)c3cccc(O)c3)C[C@@H](c3ccc(CO)cc3)O2)cc1.

What is the InChIKey of methyl (2S)-2-[[4-[(2R,4R,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]-3-phenylpropanoate?

The InChIKey is OFHWVIOJJWXHON-WTNNWPEQSA-N. The full InChI is InChI=1S/C39H45N3O8/c1-42(24-35(45)31-9-6-10-32(44)20-31)23-33-21-36(29-15-13-28(25-43)14-16-29)50-38(49-33)30-17-11-27(12-18-30)22-40-39(47)41-34(37(46)48-2)19-26-7-4-3-5-8-26/h3-18,20,33-36,38,43-45H,19,21-25H2,1-2H3,(H2,40,41,47)/t33-,34+,35-,36+,38+/m1/s1.

What are the key properties of methyl (2S)-2-[[4-[(2R,4R,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]-3-phenylpropanoate?

methyl (2S)-2-[[4-[(2R,4R,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]-3-phenylpropanoate has a molecular weight of 683.80 g/mol, XLogP of 4.68, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[4-[(2R,4R,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]-3-phenylpropanoate is sourced from PubChem (CID 6702946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).