prop-2-enyl N-[[2-[4-[(2S,4S,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate

C37H38N2O6S — CID 6696819

About prop-2-enyl N-[[2-[4-[(2S,4S,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate

prop-2-enyl N-[[2-[4-[(2S,4S,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate (PubChem CID 6696819) has the molecular formula C37H38N2O6S and a molecular weight of 638.79 g/mol. Its IUPAC name is prop-2-enyl N-[[2-[4-[(2S,4S,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: prop-2-enyl N-[[2-[4-[(2S,4S,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate
• PubChem CID: 6696819
• Molecular Formula: C37H38N2O6S
• Molecular Weight: 638.79 g/mol
• Exact Mass: 638.25
• IUPAC Name: prop-2-enyl N-[[2-[4-[(2S,4S,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate
• SMILES: C=CCOC(=O)NCc1ccccc1-c1ccc([C@@H]2O[C@H](CSc3ccc(NC(C)=O)cc3)C[C@H](c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C37H38N2O6S/c1-3-20-43-37(42)38-22-30-6-4-5-7-34(30)27-12-14-29(15-13-27)36-44-32(21-35(45-36)28-10-8-26(23-40)9-11-28)24-46-33-18-16-31(17-19-33)39-25(2)41/h3-19,32,35-36,40H,1,20-24H2,2H3,(H,38,42)(H,39,41)/t32-,35+,36+/m0/s1
• InChIKey: OQCWQEVETMMKDM-WLNFAGPHSA-N
• XLogP: 7.55
• TPSA: 106.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.79
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-[[2-[4-[(2S,4S,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate?

The IUPAC name of prop-2-enyl N-[[2-[4-[(2S,4S,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate (CID 6696819) is prop-2-enyl N-[[2-[4-[(2S,4S,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate.

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

The canonical SMILES for prop-2-enyl N-[[2-[4-[(2S,4S,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate is C=CCOC(=O)NCc1ccccc1-c1ccc([C@@H]2O[C@H](CSc3ccc(NC(C)=O)cc3)C[C@H](c3ccc(CO)cc3)O2)cc1.

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

The InChIKey is OQCWQEVETMMKDM-WLNFAGPHSA-N. The full InChI is InChI=1S/C37H38N2O6S/c1-3-20-43-37(42)38-22-30-6-4-5-7-34(30)27-12-14-29(15-13-27)36-44-32(21-35(45-36)28-10-8-26(23-40)9-11-28)24-46-33-18-16-31(17-19-33)39-25(2)41/h3-19,32,35-36,40H,1,20-24H2,2H3,(H,38,42)(H,39,41)/t32-,35+,36+/m0/s1.

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

prop-2-enyl N-[[2-[4-[(2S,4S,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate has a molecular weight of 638.79 g/mol, XLogP of 7.55, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl N-[[2-[4-[(2S,4S,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate is sourced from PubChem (CID 6696819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).