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

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

prop-2-enyl N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamate (PubChem CID 6699720) has the molecular formula C26H29N3O5S and a molecular weight of 495.60 g/mol. Its IUPAC name is prop-2-enyl N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamate.

Molecular Properties

Compound Name	prop-2-enyl N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamate
PubChem CID	6699720
Molecular Formula	C26H29N3O5S
Molecular Weight	495.60 g/mol
Exact Mass	495.18
IUPAC Name	prop-2-enyl N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamate
SMILES	C=CCOC(=O)Nc1cccc([C@H]2O[C@@H](CSc3nccn3C)C[C@@H](c3ccc(CO)cc3)O2)c1
InChI	InChI=1S/C26H29N3O5S/c1-3-13-32-26(31)28-21-6-4-5-20(14-21)24-33-22(17-35-25-27-11-12-29(25)2)15-23(34-24)19-9-7-18(16-30)8-10-19/h3-12,14,22-24,30H,1,13,15-17H2,2H3,(H,28,31)/t22-,23+,24+/m1/s1
InChIKey	RTYHIBINJAZBHD-SGNDLWITSA-N
XLogP	4.98
TPSA	94.84 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	9
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.60
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of prop-2-enyl N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamate (CID 6699720) is prop-2-enyl N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamate.

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

The canonical SMILES for prop-2-enyl N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamate is C=CCOC(=O)Nc1cccc([C@H]2O[C@@H](CSc3nccn3C)C[C@@H](c3ccc(CO)cc3)O2)c1.

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

The InChIKey is RTYHIBINJAZBHD-SGNDLWITSA-N. The full InChI is InChI=1S/C26H29N3O5S/c1-3-13-32-26(31)28-21-6-4-5-20(14-21)24-33-22(17-35-25-27-11-12-29(25)2)15-23(34-24)19-9-7-18(16-30)8-10-19/h3-12,14,22-24,30H,1,13,15-17H2,2H3,(H,28,31)/t22-,23+,24+/m1/s1.

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

prop-2-enyl N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamate has a molecular weight of 495.60 g/mol, XLogP of 4.98, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamate is sourced from PubChem (CID 6699720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).