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

C33H41N3O6 — CID 6700745

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

ethyl 2-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate (PubChem CID 6700745) has the molecular formula C33H41N3O6 and a molecular weight of 575.71 g/mol. Its IUPAC name is ethyl 2-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate
• PubChem CID: 6700745
• Molecular Formula: C33H41N3O6
• Molecular Weight: 575.71 g/mol
• Exact Mass: 575.30
• IUPAC Name: ethyl 2-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate
• SMILES: CCOC(=O)CNC(=O)NCc1ccc([C@H]2O[C@@H](CN(C)[C@@H](C)c3ccccc3)C[C@@H](c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C33H41N3O6/c1-4-40-31(38)20-35-33(39)34-19-24-10-16-28(17-11-24)32-41-29(21-36(3)23(2)26-8-6-5-7-9-26)18-30(42-32)27-14-12-25(22-37)13-15-27/h5-17,23,29-30,32,37H,4,18-22H2,1-3H3,(H2,34,35,39)/t23-,29+,30-,32-/m0/s1
• InChIKey: JSFMMWPSQFVXLP-XBGBXROBSA-N
• XLogP: 4.78
• TPSA: 109.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.71
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate (CID 6700745) is ethyl 2-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate.

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

The canonical SMILES for ethyl 2-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate is CCOC(=O)CNC(=O)NCc1ccc([C@H]2O[C@@H](CN(C)[C@@H](C)c3ccccc3)C[C@@H](c3ccc(CO)cc3)O2)cc1.

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

The InChIKey is JSFMMWPSQFVXLP-XBGBXROBSA-N. The full InChI is InChI=1S/C33H41N3O6/c1-4-40-31(38)20-35-33(39)34-19-24-10-16-28(17-11-24)32-41-29(21-36(3)23(2)26-8-6-5-7-9-26)18-30(42-32)27-14-12-25(22-37)13-15-27/h5-17,23,29-30,32,37H,4,18-22H2,1-3H3,(H2,34,35,39)/t23-,29+,30-,32-/m0/s1.

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

ethyl 2-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate has a molecular weight of 575.71 g/mol, XLogP of 4.78, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate is sourced from PubChem (CID 6700745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).