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

C30H31N5O5S — CID 6702599

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

prop-2-enyl N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]carbamate (PubChem CID 6702599) has the molecular formula C30H31N5O5S and a molecular weight of 573.68 g/mol. Its IUPAC name is prop-2-enyl N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: prop-2-enyl N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]carbamate
• PubChem CID: 6702599
• Molecular Formula: C30H31N5O5S
• Molecular Weight: 573.68 g/mol
• Exact Mass: 573.20
• IUPAC Name: prop-2-enyl N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]carbamate
• SMILES: C=CCOC(=O)NCc1ccc([C@H]2O[C@@H](CSc3nnnn3-c3ccccc3)C[C@@H](c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C30H31N5O5S/c1-2-16-38-30(37)31-18-21-8-14-24(15-9-21)28-39-26(17-27(40-28)23-12-10-22(19-36)11-13-23)20-41-29-32-33-34-35(29)25-6-4-3-5-7-25/h2-15,26-28,36H,1,16-20H2,(H,31,37)/t26-,27+,28+/m1/s1
• InChIKey: MWHNXHIWWLOQKM-PKTNWEFCSA-N
• XLogP: 4.90
• TPSA: 120.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.68
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]carbamate?

The IUPAC name of prop-2-enyl N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]carbamate (CID 6702599) is prop-2-enyl N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]carbamate.

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

The canonical SMILES for prop-2-enyl N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]carbamate is C=CCOC(=O)NCc1ccc([C@H]2O[C@@H](CSc3nnnn3-c3ccccc3)C[C@@H](c3ccc(CO)cc3)O2)cc1.

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

The InChIKey is MWHNXHIWWLOQKM-PKTNWEFCSA-N. The full InChI is InChI=1S/C30H31N5O5S/c1-2-16-38-30(37)31-18-21-8-14-24(15-9-21)28-39-26(17-27(40-28)23-12-10-22(19-36)11-13-23)20-41-29-32-33-34-35(29)25-6-4-3-5-7-25/h2-15,26-28,36H,1,16-20H2,(H,31,37)/t26-,27+,28+/m1/s1.

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

prop-2-enyl N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]carbamate has a molecular weight of 573.68 g/mol, XLogP of 4.90, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 6702599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).