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

C34H36N4O6S — CID 6694108

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

ethyl 2-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate (PubChem CID 6694108) has the molecular formula C34H36N4O6S and a molecular weight of 628.75 g/mol. Its IUPAC name is ethyl 2-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate
• PubChem CID: 6694108
• Molecular Formula: C34H36N4O6S
• Molecular Weight: 628.75 g/mol
• Exact Mass: 628.24
• IUPAC Name: ethyl 2-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate
• SMILES: CCOC(=O)CNC(=O)NCc1cccc(-c2cccc([C@@H]3O[C@H](CSc4ncccn4)C[C@H](c4ccc(CO)cc4)O3)c2)c1
• InChI: InChI=1S/C34H36N4O6S/c1-2-42-31(40)20-38-33(41)37-19-24-6-3-7-26(16-24)27-8-4-9-28(17-27)32-43-29(22-45-34-35-14-5-15-36-34)18-30(44-32)25-12-10-23(21-39)11-13-25/h3-17,29-30,32,39H,2,18-22H2,1H3,(H2,37,38,41)/t29-,30+,32+/m0/s1
• InChIKey: DRMIVLPECIJSPU-XAGDYJCDSA-N
• XLogP: 5.34
• TPSA: 131.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.75
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate (CID 6694108) is ethyl 2-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate.

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

The canonical SMILES for ethyl 2-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate is CCOC(=O)CNC(=O)NCc1cccc(-c2cccc([C@@H]3O[C@H](CSc4ncccn4)C[C@H](c4ccc(CO)cc4)O3)c2)c1.

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

The InChIKey is DRMIVLPECIJSPU-XAGDYJCDSA-N. The full InChI is InChI=1S/C34H36N4O6S/c1-2-42-31(40)20-38-33(41)37-19-24-6-3-7-26(16-24)27-8-4-9-28(17-27)32-43-29(22-45-34-35-14-5-15-36-34)18-30(44-32)25-12-10-23(21-39)11-13-25/h3-17,29-30,32,39H,2,18-22H2,1H3,(H2,37,38,41)/t29-,30+,32+/m0/s1.

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

ethyl 2-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate has a molecular weight of 628.75 g/mol, XLogP of 5.34, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate is sourced from PubChem (CID 6694108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).