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

C29H32N6O5S — CID 6706046

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

1-ethyl-3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea (PubChem CID 6706046) has the molecular formula C29H32N6O5S and a molecular weight of 576.68 g/mol. Its IUPAC name is 1-ethyl-3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-ethyl-3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea
• PubChem CID: 6706046
• Molecular Formula: C29H32N6O5S
• Molecular Weight: 576.68 g/mol
• Exact Mass: 576.22
• IUPAC Name: 1-ethyl-3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea
• SMILES: CCNC(=O)Nc1ccc([C@@H]2OC(c3ccc(CO)cc3)[C@H](C)[C@H](CSc3nnnn3-c3ccc(O)cc3)O2)cc1
• InChI: InChI=1S/C29H32N6O5S/c1-3-30-28(38)31-22-10-8-21(9-11-22)27-39-25(18(2)26(40-27)20-6-4-19(16-36)5-7-20)17-41-29-32-33-34-35(29)23-12-14-24(37)15-13-23/h4-15,18,25-27,36-37H,3,16-17H2,1-2H3,(H2,30,31,38)/t18-,25+,26?,27+/m1/s1
• InChIKey: VOKKKKUVCHQUFY-LKQMTDIBSA-N
• XLogP: 4.59
• TPSA: 143.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.68
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 1-ethyl-3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea (CID 6706046) is 1-ethyl-3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea.

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

The canonical SMILES for 1-ethyl-3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea is CCNC(=O)Nc1ccc([C@@H]2OC(c3ccc(CO)cc3)[C@H](C)[C@H](CSc3nnnn3-c3ccc(O)cc3)O2)cc1.

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

The InChIKey is VOKKKKUVCHQUFY-LKQMTDIBSA-N. The full InChI is InChI=1S/C29H32N6O5S/c1-3-30-28(38)31-22-10-8-21(9-11-22)27-39-25(18(2)26(40-27)20-6-4-19(16-36)5-7-20)17-41-29-32-33-34-35(29)23-12-14-24(37)15-13-23/h4-15,18,25-27,36-37H,3,16-17H2,1-2H3,(H2,30,31,38)/t18-,25+,26?,27+/m1/s1.

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

1-ethyl-3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea has a molecular weight of 576.68 g/mol, XLogP of 4.59, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea is sourced from PubChem (CID 6706046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).