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

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

prop-2-enyl N-[4-[(2R,4R,5S,6S)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamate (PubChem CID 6705854) has the molecular formula C31H34N2O6S and a molecular weight of 562.69 g/mol. Its IUPAC name is prop-2-enyl N-[4-[(2R,4R,5S,6S)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamate.

Molecular Properties

Compound Name	prop-2-enyl N-[4-[(2R,4R,5S,6S)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamate
PubChem CID	6705854
Molecular Formula	C31H34N2O6S
Molecular Weight	562.69 g/mol
Exact Mass	562.21
IUPAC Name	prop-2-enyl N-[4-[(2R,4R,5S,6S)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamate
SMILES	C=CCOC(=O)Nc1ccc([C@@H]2OC(c3ccc(CO)cc3)[C@H](C)[C@H](CSc3ccc(NC(C)=O)cc3)O2)cc1
InChI	InChI=1S/C31H34N2O6S/c1-4-17-37-31(36)33-26-11-9-24(10-12-26)30-38-28(19-40-27-15-13-25(14-16-27)32-21(3)35)20(2)29(39-30)23-7-5-22(18-34)6-8-23/h4-16,20,28-30,34H,1,17-19H2,2-3H3,(H,32,35)(H,33,36)/t20-,28+,29?,30+/m1/s1
InChIKey	KCDZPWGGHWDPAA-BJTXKIQMSA-N
XLogP	6.46
TPSA	106.12 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	10
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.69
LogP ≤ 5	6.46
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-[4-[(2R,4R,5S,6S)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamate?

The IUPAC name of prop-2-enyl N-[4-[(2R,4R,5S,6S)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamate (CID 6705854) is prop-2-enyl N-[4-[(2R,4R,5S,6S)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamate.

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

The canonical SMILES for prop-2-enyl N-[4-[(2R,4R,5S,6S)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamate is C=CCOC(=O)Nc1ccc([C@@H]2OC(c3ccc(CO)cc3)[C@H](C)[C@H](CSc3ccc(NC(C)=O)cc3)O2)cc1.

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

The InChIKey is KCDZPWGGHWDPAA-BJTXKIQMSA-N. The full InChI is InChI=1S/C31H34N2O6S/c1-4-17-37-31(36)33-26-11-9-24(10-12-26)30-38-28(19-40-27-15-13-25(14-16-27)32-21(3)35)20(2)29(39-30)23-7-5-22(18-34)6-8-23/h4-16,20,28-30,34H,1,17-19H2,2-3H3,(H,32,35)(H,33,36)/t20-,28+,29?,30+/m1/s1.

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

prop-2-enyl N-[4-[(2R,4R,5S,6S)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamate has a molecular weight of 562.69 g/mol, XLogP of 6.46, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl N-[4-[(2R,4R,5S,6S)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamate is sourced from PubChem (CID 6705854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).