1-benzyl-3-[3-[(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

C34H34N6O5S — CID 6692115

About 1-benzyl-3-[3-[(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-benzyl-3-[3-[(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 6692115) has the molecular formula C34H34N6O5S and a molecular weight of 638.75 g/mol. Its IUPAC name is 1-benzyl-3-[3-[(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-benzyl-3-[3-[(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: 6692115
• Molecular Formula: C34H34N6O5S
• Molecular Weight: 638.75 g/mol
• Exact Mass: 638.23
• IUPAC Name: 1-benzyl-3-[3-[(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: C[C@H]1C(c2ccc(CO)cc2)O[C@@H](c2cccc(NC(=O)NCc3ccccc3)c2)O[C@H]1CSc1nnnn1-c1ccc(O)cc1
• InChI: InChI=1S/C34H34N6O5S/c1-22-30(21-46-34-37-38-39-40(34)28-14-16-29(42)17-15-28)44-32(45-31(22)25-12-10-24(20-41)11-13-25)26-8-5-9-27(18-26)36-33(43)35-19-23-6-3-2-4-7-23/h2-18,22,30-32,41-42H,19-21H2,1H3,(H2,35,36,43)/t22-,30+,31?,32+/m1/s1
• InChIKey: LTKHSGKYZJWQRZ-MKYSZSTLSA-N
• XLogP: 5.77
• TPSA: 143.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.75
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[3-[(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-benzyl-3-[3-[(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 6692115) is 1-benzyl-3-[3-[(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-benzyl-3-[3-[(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-benzyl-3-[3-[(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 C[C@H]1C(c2ccc(CO)cc2)O[C@@H](c2cccc(NC(=O)NCc3ccccc3)c2)O[C@H]1CSc1nnnn1-c1ccc(O)cc1.

What is the InChIKey of 1-benzyl-3-[3-[(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 LTKHSGKYZJWQRZ-MKYSZSTLSA-N. The full InChI is InChI=1S/C34H34N6O5S/c1-22-30(21-46-34-37-38-39-40(34)28-14-16-29(42)17-15-28)44-32(45-31(22)25-12-10-24(20-41)11-13-25)26-8-5-9-27(18-26)36-33(43)35-19-23-6-3-2-4-7-23/h2-18,22,30-32,41-42H,19-21H2,1H3,(H2,35,36,43)/t22-,30+,31?,32+/m1/s1.

What are the key properties of 1-benzyl-3-[3-[(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-benzyl-3-[3-[(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 638.75 g/mol, XLogP of 5.77, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-3-[3-[(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 6692115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).