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

C29H29N3O5 — CID 6694664

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

prop-2-enyl N-[3-[(2S,4S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamate (PubChem CID 6694664) has the molecular formula C29H29N3O5 and a molecular weight of 499.57 g/mol. Its IUPAC name is prop-2-enyl N-[3-[(2S,4S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: prop-2-enyl N-[3-[(2S,4S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamate
• PubChem CID: 6694664
• Molecular Formula: C29H29N3O5
• Molecular Weight: 499.57 g/mol
• Exact Mass: 499.21
• IUPAC Name: prop-2-enyl N-[3-[(2S,4S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamate
• SMILES: C=CCOC(=O)Nc1cccc([C@@H]2O[C@H](Cn3cnc4ccccc43)C[C@H](c3ccc(CO)cc3)O2)c1
• InChI: InChI=1S/C29H29N3O5/c1-2-14-35-29(34)31-23-7-5-6-22(15-23)28-36-24(17-32-19-30-25-8-3-4-9-26(25)32)16-27(37-28)21-12-10-20(18-33)11-13-21/h2-13,15,19,24,27-28,33H,1,14,16-18H2,(H,31,34)/t24-,27+,28+/m0/s1
• InChIKey: SZNIWFQRFITFOC-HNPKZYAISA-N
• XLogP: 5.51
• TPSA: 94.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.57
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
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-[3-[(2S,4S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamate?

The IUPAC name of prop-2-enyl N-[3-[(2S,4S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamate (CID 6694664) is prop-2-enyl N-[3-[(2S,4S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamate.

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

The canonical SMILES for prop-2-enyl N-[3-[(2S,4S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamate is C=CCOC(=O)Nc1cccc([C@@H]2O[C@H](Cn3cnc4ccccc43)C[C@H](c3ccc(CO)cc3)O2)c1.

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

The InChIKey is SZNIWFQRFITFOC-HNPKZYAISA-N. The full InChI is InChI=1S/C29H29N3O5/c1-2-14-35-29(34)31-23-7-5-6-22(15-23)28-36-24(17-32-19-30-25-8-3-4-9-26(25)32)16-27(37-28)21-12-10-20(18-33)11-13-21/h2-13,15,19,24,27-28,33H,1,14,16-18H2,(H,31,34)/t24-,27+,28+/m0/s1.

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

prop-2-enyl N-[3-[(2S,4S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamate has a molecular weight of 499.57 g/mol, XLogP of 5.51, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl N-[3-[(2S,4S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamate is sourced from PubChem (CID 6694664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).