1-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-(3-oxo-1-phenylbutan-2-yl)urea

C33H38N6O5S — CID 4612773

About 1-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-(3-oxo-1-phenylbutan-2-yl)urea

1-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-(3-oxo-1-phenylbutan-2-yl)urea (PubChem CID 4612773) has the molecular formula C33H38N6O5S and a molecular weight of 630.77 g/mol. Its IUPAC name is 1-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-(3-oxo-1-phenylbutan-2-yl)urea.

Molecular Properties

• Compound Name: 1-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-(3-oxo-1-phenylbutan-2-yl)urea
• PubChem CID: 4612773
• Molecular Formula: C33H38N6O5S
• Molecular Weight: 630.77 g/mol
• Exact Mass: 630.26
• IUPAC Name: 1-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-(3-oxo-1-phenylbutan-2-yl)urea
• SMILES: CC(=O)C(Cc1ccccc1)NC(=O)NCc1ccc(C2OC(CSc3nnnn3C)C(C)C(c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C33H38N6O5S/c1-21-29(20-45-33-36-37-38-39(33)3)43-31(44-30(21)26-13-11-25(19-40)12-14-26)27-15-9-24(10-16-27)18-34-32(42)35-28(22(2)41)17-23-7-5-4-6-8-23/h4-16,21,28-31,40H,17-20H2,1-3H3,(H2,34,35,42)
• InChIKey: BCDNSEUQNAXWOW-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 140.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.77
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-(3-oxo-1-phenylbutan-2-yl)urea?

The IUPAC name of 1-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-(3-oxo-1-phenylbutan-2-yl)urea (CID 4612773) is 1-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-(3-oxo-1-phenylbutan-2-yl)urea.

What is the SMILES notation for 1-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-(3-oxo-1-phenylbutan-2-yl)urea?

The canonical SMILES for 1-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-(3-oxo-1-phenylbutan-2-yl)urea is CC(=O)C(Cc1ccccc1)NC(=O)NCc1ccc(C2OC(CSc3nnnn3C)C(C)C(c3ccc(CO)cc3)O2)cc1.

What is the InChIKey of 1-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-(3-oxo-1-phenylbutan-2-yl)urea?

The InChIKey is BCDNSEUQNAXWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N6O5S/c1-21-29(20-45-33-36-37-38-39(33)3)43-31(44-30(21)26-13-11-25(19-40)12-14-26)27-15-9-24(10-16-27)18-34-32(42)35-28(22(2)41)17-23-7-5-4-6-8-23/h4-16,21,28-31,40H,17-20H2,1-3H3,(H2,34,35,42).

What are the key properties of 1-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-(3-oxo-1-phenylbutan-2-yl)urea?

1-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-(3-oxo-1-phenylbutan-2-yl)urea has a molecular weight of 630.77 g/mol, XLogP of 4.29, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-(3-oxo-1-phenylbutan-2-yl)urea is sourced from PubChem (CID 4612773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).