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

C27H33N5O6S — CID 6699867

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

ethyl 2-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate (PubChem CID 6699867) has the molecular formula C27H33N5O6S and a molecular weight of 555.66 g/mol. Its IUPAC name is ethyl 2-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate
• PubChem CID: 6699867
• Molecular Formula: C27H33N5O6S
• Molecular Weight: 555.66 g/mol
• Exact Mass: 555.22
• IUPAC Name: ethyl 2-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate
• SMILES: CCOC(=O)CNC(=O)NCc1ccc([C@H]2O[C@@H](CSc3nncn3C)C[C@@H](c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C27H33N5O6S/c1-3-36-24(34)14-29-26(35)28-13-18-4-10-21(11-5-18)25-37-22(16-39-27-31-30-17-32(27)2)12-23(38-25)20-8-6-19(15-33)7-9-20/h4-11,17,22-23,25,33H,3,12-16H2,1-2H3,(H2,28,29,35)/t22-,23+,25+/m1/s1
• InChIKey: OIGRJQIBJUANLK-CUYJMHBOSA-N
• XLogP: 3.01
• TPSA: 136.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.66
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate (CID 6699867) is ethyl 2-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-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-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate?

The canonical SMILES for ethyl 2-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate is CCOC(=O)CNC(=O)NCc1ccc([C@H]2O[C@@H](CSc3nncn3C)C[C@@H](c3ccc(CO)cc3)O2)cc1.

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

The InChIKey is OIGRJQIBJUANLK-CUYJMHBOSA-N. The full InChI is InChI=1S/C27H33N5O6S/c1-3-36-24(34)14-29-26(35)28-13-18-4-10-21(11-5-18)25-37-22(16-39-27-31-30-17-32(27)2)12-23(38-25)20-8-6-19(15-33)7-9-20/h4-11,17,22-23,25,33H,3,12-16H2,1-2H3,(H2,28,29,35)/t22-,23+,25+/m1/s1.

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

ethyl 2-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate has a molecular weight of 555.66 g/mol, XLogP of 3.01, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate is sourced from PubChem (CID 6699867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).