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

C37H38N6O7S — CID 6697735

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

ethyl 2-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate (PubChem CID 6697735) has the molecular formula C37H38N6O7S and a molecular weight of 710.81 g/mol. Its IUPAC name is ethyl 2-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-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-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate
• PubChem CID: 6697735
• Molecular Formula: C37H38N6O7S
• Molecular Weight: 710.81 g/mol
• Exact Mass: 710.25
• IUPAC Name: ethyl 2-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate
• SMILES: CCOC(=O)CNC(=O)NCc1cccc(-c2cccc([C@@H]3O[C@H](CSc4nnnn4-c4ccc(O)cc4)C[C@H](c4ccc(CO)cc4)O3)c2)c1
• InChI: InChI=1S/C37H38N6O7S/c1-2-48-34(46)21-39-36(47)38-20-25-5-3-6-27(17-25)28-7-4-8-29(18-28)35-49-32(19-33(50-35)26-11-9-24(22-44)10-12-26)23-51-37-40-41-42-43(37)30-13-15-31(45)16-14-30/h3-18,32-33,35,44-45H,2,19-23H2,1H3,(H2,38,39,47)/t32-,33+,35+/m0/s1
• InChIKey: UDGGKVLHRRTEJS-VUHKNJSWSA-N
• XLogP: 5.23
• TPSA: 169.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	710.81
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-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-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate (CID 6697735) is ethyl 2-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-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-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-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-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate is CCOC(=O)CNC(=O)NCc1cccc(-c2cccc([C@@H]3O[C@H](CSc4nnnn4-c4ccc(O)cc4)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-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate?

The InChIKey is UDGGKVLHRRTEJS-VUHKNJSWSA-N. The full InChI is InChI=1S/C37H38N6O7S/c1-2-48-34(46)21-39-36(47)38-20-25-5-3-6-27(17-25)28-7-4-8-29(18-28)35-49-32(19-33(50-35)26-11-9-24(22-44)10-12-26)23-51-37-40-41-42-43(37)30-13-15-31(45)16-14-30/h3-18,32-33,35,44-45H,2,19-23H2,1H3,(H2,38,39,47)/t32-,33+,35+/m0/s1.

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

ethyl 2-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate has a molecular weight of 710.81 g/mol, XLogP of 5.23, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate is sourced from PubChem (CID 6697735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).