[2-(prop-2-enoylamino)-2-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-(undecylcarbamoyloxy)propyl] N-undecylcarbamate

C37H69N3O11 — CID 102067456

About [2-(prop-2-enoylamino)-2-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-(undecylcarbamoyloxy)propyl] N-undecylcarbamate

[2-(prop-2-enoylamino)-2-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-(undecylcarbamoyloxy)propyl] N-undecylcarbamate (PubChem CID 102067456) has the molecular formula C37H69N3O11 and a molecular weight of 731.97 g/mol. Its IUPAC name is [2-(prop-2-enoylamino)-2-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-(undecylcarbamoyloxy)propyl] N-undecylcarbamate.

Molecular Properties

• Compound Name: [2-(prop-2-enoylamino)-2-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-(undecylcarbamoyloxy)propyl] N-undecylcarbamate
• PubChem CID: 102067456
• Molecular Formula: C37H69N3O11
• Molecular Weight: 731.97 g/mol
• Exact Mass: 731.49
• IUPAC Name: [2-(prop-2-enoylamino)-2-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-(undecylcarbamoyloxy)propyl] N-undecylcarbamate
• SMILES: C=CC(=O)NC(COC(=O)NCCCCCCCCCCC)(COC(=O)NCCCCCCCCCCC)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C37H69N3O11/c1-4-7-9-11-13-15-17-19-21-23-38-35(46)49-27-37(40-30(42)6-3,26-48-34-33(45)32(44)31(43)29(25-41)51-34)28-50-36(47)39-24-22-20-18-16-14-12-10-8-5-2/h6,29,31-34,41,43-45H,3-5,7-28H2,1-2H3,(H,38,46)(H,39,47)(H,40,42)/t29-,31+,32+,33-,34-/m1/s1
• InChIKey: DLHVTUQPFBMMMN-SSWJQGRHSA-N
• XLogP: 4.36
• TPSA: 205.14 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 30
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	731.97
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(prop-2-enoylamino)-2-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-(undecylcarbamoyloxy)propyl] N-undecylcarbamate?

The IUPAC name of [2-(prop-2-enoylamino)-2-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-(undecylcarbamoyloxy)propyl] N-undecylcarbamate (CID 102067456) is [2-(prop-2-enoylamino)-2-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-(undecylcarbamoyloxy)propyl] N-undecylcarbamate.

What is the SMILES notation for [2-(prop-2-enoylamino)-2-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-(undecylcarbamoyloxy)propyl] N-undecylcarbamate?

The canonical SMILES for [2-(prop-2-enoylamino)-2-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-(undecylcarbamoyloxy)propyl] N-undecylcarbamate is C=CC(=O)NC(COC(=O)NCCCCCCCCCCC)(COC(=O)NCCCCCCCCCCC)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of [2-(prop-2-enoylamino)-2-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-(undecylcarbamoyloxy)propyl] N-undecylcarbamate?

The InChIKey is DLHVTUQPFBMMMN-SSWJQGRHSA-N. The full InChI is InChI=1S/C37H69N3O11/c1-4-7-9-11-13-15-17-19-21-23-38-35(46)49-27-37(40-30(42)6-3,26-48-34-33(45)32(44)31(43)29(25-41)51-34)28-50-36(47)39-24-22-20-18-16-14-12-10-8-5-2/h6,29,31-34,41,43-45H,3-5,7-28H2,1-2H3,(H,38,46)(H,39,47)(H,40,42)/t29-,31+,32+,33-,34-/m1/s1.

What are the key properties of [2-(prop-2-enoylamino)-2-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-(undecylcarbamoyloxy)propyl] N-undecylcarbamate?

[2-(prop-2-enoylamino)-2-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-(undecylcarbamoyloxy)propyl] N-undecylcarbamate has a molecular weight of 731.97 g/mol, XLogP of 4.36, 30 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(prop-2-enoylamino)-2-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-(undecylcarbamoyloxy)propyl] N-undecylcarbamate is sourced from PubChem (CID 102067456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).