ethyl 2-[[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate

C27H33N5O6S — CID 4583028

About ethyl 2-[[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate

ethyl 2-[[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate (PubChem CID 4583028) has the molecular formula C27H33N5O6S and a molecular weight of 555.66 g/mol. Its IUPAC name is ethyl 2-[[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate
• PubChem CID: 4583028
• Molecular Formula: C27H33N5O6S
• Molecular Weight: 555.66 g/mol
• Exact Mass: 555.22
• IUPAC Name: ethyl 2-[[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate
• SMILES: CCOC(=O)CNC(=O)Nc1cccc(C2OC(CSc3nncn3C)C(C)C(c3ccc(CO)cc3)O2)c1
• InChI: InChI=1S/C27H33N5O6S/c1-4-36-23(34)13-28-26(35)30-21-7-5-6-20(12-21)25-37-22(15-39-27-31-29-16-32(27)3)17(2)24(38-25)19-10-8-18(14-33)9-11-19/h5-12,16-17,22,24-25,33H,4,13-15H2,1-3H3,(H2,28,30,35)
• InChIKey: PSFQESPKBCCWRG-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 136.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.66
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate?

The IUPAC name of ethyl 2-[[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate (CID 4583028) is ethyl 2-[[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate.

What is the SMILES notation for ethyl 2-[[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate?

The canonical SMILES for ethyl 2-[[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate is CCOC(=O)CNC(=O)Nc1cccc(C2OC(CSc3nncn3C)C(C)C(c3ccc(CO)cc3)O2)c1.

What is the InChIKey of ethyl 2-[[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate?

The InChIKey is PSFQESPKBCCWRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O6S/c1-4-36-23(34)13-28-26(35)30-21-7-5-6-20(12-21)25-37-22(15-39-27-31-29-16-32(27)3)17(2)24(38-25)19-10-8-18(14-33)9-11-19/h5-12,16-17,22,24-25,33H,4,13-15H2,1-3H3,(H2,28,30,35).

What are the key properties of ethyl 2-[[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate?

ethyl 2-[[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate has a molecular weight of 555.66 g/mol, XLogP of 3.58, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate is sourced from PubChem (CID 4583028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).