ethyl 2-[[4-[(2S,4S,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate

C37H41N3O6 — CID 6707041

About ethyl 2-[[4-[(2S,4S,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate

ethyl 2-[[4-[(2S,4S,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate (PubChem CID 6707041) has the molecular formula C37H41N3O6 and a molecular weight of 623.75 g/mol. Its IUPAC name is ethyl 2-[[4-[(2S,4S,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[4-[(2S,4S,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate
• PubChem CID: 6707041
• Molecular Formula: C37H41N3O6
• Molecular Weight: 623.75 g/mol
• Exact Mass: 623.30
• IUPAC Name: ethyl 2-[[4-[(2S,4S,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate
• SMILES: CCOC(=O)CNC(=O)Nc1ccc([C@@H]2O[C@H](CN(Cc3ccccc3)Cc3ccccc3)C[C@H](c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C37H41N3O6/c1-2-44-35(42)22-38-37(43)39-32-19-17-31(18-20-32)36-45-33(21-34(46-36)30-15-13-29(26-41)14-16-30)25-40(23-27-9-5-3-6-10-27)24-28-11-7-4-8-12-28/h3-20,33-34,36,41H,2,21-26H2,1H3,(H2,38,39,43)/t33-,34+,36+/m0/s1
• InChIKey: VOCNNPRCHLINHR-GABYNLOESA-N
• XLogP: 6.11
• TPSA: 109.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.75
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[(2S,4S,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate?

The IUPAC name of ethyl 2-[[4-[(2S,4S,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate (CID 6707041) is ethyl 2-[[4-[(2S,4S,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate.

What is the SMILES notation for ethyl 2-[[4-[(2S,4S,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate?

The canonical SMILES for ethyl 2-[[4-[(2S,4S,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate is CCOC(=O)CNC(=O)Nc1ccc([C@@H]2O[C@H](CN(Cc3ccccc3)Cc3ccccc3)C[C@H](c3ccc(CO)cc3)O2)cc1.

What is the InChIKey of ethyl 2-[[4-[(2S,4S,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate?

The InChIKey is VOCNNPRCHLINHR-GABYNLOESA-N. The full InChI is InChI=1S/C37H41N3O6/c1-2-44-35(42)22-38-37(43)39-32-19-17-31(18-20-32)36-45-33(21-34(46-36)30-15-13-29(26-41)14-16-30)25-40(23-27-9-5-3-6-10-27)24-28-11-7-4-8-12-28/h3-20,33-34,36,41H,2,21-26H2,1H3,(H2,38,39,43)/t33-,34+,36+/m0/s1.

What are the key properties of ethyl 2-[[4-[(2S,4S,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate?

ethyl 2-[[4-[(2S,4S,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate has a molecular weight of 623.75 g/mol, XLogP of 6.11, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[4-[(2S,4S,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate is sourced from PubChem (CID 6707041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).