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

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

prop-2-enyl N-[[3-[4-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate (PubChem CID 5095785) has the molecular formula C38H40N2O6S and a molecular weight of 652.81 g/mol. Its IUPAC name is prop-2-enyl N-[[3-[4-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Name	prop-2-enyl N-[[3-[4-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate
PubChem CID	5095785
Molecular Formula	C38H40N2O6S
Molecular Weight	652.81 g/mol
Exact Mass	652.26
IUPAC Name	prop-2-enyl N-[[3-[4-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate
SMILES	C=CCOC(=O)NCc1cccc(-c2ccc(C3OC(CSc4ccc(NC(C)=O)cc4)C(C)C(c4ccc(CO)cc4)O3)cc2)c1
InChI	InChI=1S/C38H40N2O6S/c1-4-20-44-38(43)39-22-28-6-5-7-32(21-28)29-12-14-31(15-13-29)37-45-35(24-47-34-18-16-33(17-19-34)40-26(3)42)25(2)36(46-37)30-10-8-27(23-41)9-11-30/h4-19,21,25,35-37,41H,1,20,22-24H2,2-3H3,(H,39,43)(H,40,42)
InChIKey	VLKFTWBGARWRFL-UHFFFAOYSA-N
XLogP	7.80
TPSA	106.12 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	12
Heavy Atoms	47
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.81
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of prop-2-enyl N-[[3-[4-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate (CID 5095785) is prop-2-enyl N-[[3-[4-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate.

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

The canonical SMILES for prop-2-enyl N-[[3-[4-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate is C=CCOC(=O)NCc1cccc(-c2ccc(C3OC(CSc4ccc(NC(C)=O)cc4)C(C)C(c4ccc(CO)cc4)O3)cc2)c1.

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

The InChIKey is VLKFTWBGARWRFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N2O6S/c1-4-20-44-38(43)39-22-28-6-5-7-32(21-28)29-12-14-31(15-13-29)37-45-35(24-47-34-18-16-33(17-19-34)40-26(3)42)25(2)36(46-37)30-10-8-27(23-41)9-11-30/h4-19,21,25,35-37,41H,1,20,22-24H2,2-3H3,(H,39,43)(H,40,42).

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

prop-2-enyl N-[[3-[4-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate has a molecular weight of 652.81 g/mol, XLogP of 7.80, 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-[[3-[4-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate is sourced from PubChem (CID 5095785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).