ethyl 2-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate

C31H34N6O7S — CID 3608507

About ethyl 2-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate

ethyl 2-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate (PubChem CID 3608507) has the molecular formula C31H34N6O7S and a molecular weight of 634.72 g/mol. Its IUPAC name is ethyl 2-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate
• PubChem CID: 3608507
• Molecular Formula: C31H34N6O7S
• Molecular Weight: 634.72 g/mol
• Exact Mass: 634.22
• IUPAC Name: ethyl 2-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate
• SMILES: CCOC(=O)CNC(=O)NCc1ccc(C2OC(CSc3nnnn3-c3ccc(O)cc3)CC(c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C31H34N6O7S/c1-2-42-28(40)17-33-30(41)32-16-20-3-9-23(10-4-20)29-43-26(15-27(44-29)22-7-5-21(18-38)6-8-22)19-45-31-34-35-36-37(31)24-11-13-25(39)14-12-24/h3-14,26-27,29,38-39H,2,15-19H2,1H3,(H2,32,33,41)
• InChIKey: IFCPOKQKZMNLTC-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 169.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.72
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate (CID 3608507) is ethyl 2-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate.

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

The canonical SMILES for ethyl 2-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate is CCOC(=O)CNC(=O)NCc1ccc(C2OC(CSc3nnnn3-c3ccc(O)cc3)CC(c3ccc(CO)cc3)O2)cc1.

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

The InChIKey is IFCPOKQKZMNLTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N6O7S/c1-2-42-28(40)17-33-30(41)32-16-20-3-9-23(10-4-20)29-43-26(15-27(44-29)22-7-5-21(18-38)6-8-22)19-45-31-34-35-36-37(31)24-11-13-25(39)14-12-24/h3-14,26-27,29,38-39H,2,15-19H2,1H3,(H2,32,33,41).

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

ethyl 2-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate has a molecular weight of 634.72 g/mol, XLogP of 3.56, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate is sourced from PubChem (CID 3608507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).