prop-2-enyl N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamate

C30H31N5O6S — CID 5122692

About prop-2-enyl N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamate

prop-2-enyl N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamate (PubChem CID 5122692) has the molecular formula C30H31N5O6S and a molecular weight of 589.67 g/mol. Its IUPAC name is prop-2-enyl N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: prop-2-enyl N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamate
• PubChem CID: 5122692
• Molecular Formula: C30H31N5O6S
• Molecular Weight: 589.67 g/mol
• Exact Mass: 589.20
• IUPAC Name: prop-2-enyl N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamate
• SMILES: C=CCOC(=O)Nc1ccc(C2OC(CSc3nnnn3-c3ccc(O)cc3)C(C)C(c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C30H31N5O6S/c1-3-16-39-30(38)31-23-10-8-22(9-11-23)28-40-26(19(2)27(41-28)21-6-4-20(17-36)5-7-21)18-42-29-32-33-34-35(29)24-12-14-25(37)15-13-24/h3-15,19,26-28,36-37H,1,16-18H2,2H3,(H,31,38)
• InChIKey: DXDMAYNMHIOBOT-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 140.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	589.67
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamate?

The IUPAC name of prop-2-enyl N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamate (CID 5122692) is prop-2-enyl N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamate.

What is the SMILES notation for prop-2-enyl N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamate?

The canonical SMILES for prop-2-enyl N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamate is C=CCOC(=O)Nc1ccc(C2OC(CSc3nnnn3-c3ccc(O)cc3)C(C)C(c3ccc(CO)cc3)O2)cc1.

What is the InChIKey of prop-2-enyl N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamate?

The InChIKey is DXDMAYNMHIOBOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O6S/c1-3-16-39-30(38)31-23-10-8-22(9-11-23)28-40-26(19(2)27(41-28)21-6-4-20(17-36)5-7-21)18-42-29-32-33-34-35(29)24-12-14-25(37)15-13-24/h3-15,19,26-28,36-37H,1,16-18H2,2H3,(H,31,38).

What are the key properties of prop-2-enyl N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamate?

prop-2-enyl N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamate has a molecular weight of 589.67 g/mol, XLogP of 5.18, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamate is sourced from PubChem (CID 5122692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).