[2-[[(2R,6S)-6-[[[1-(2-methylprop-2-enoyloxy)-3-(4-nonylphenoxy)propan-2-yl]oxycarbonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]methylcarbamoyloxy]-3-(4-nonylphenoxy)propyl] 2-methylprop-2-enoate

C55H82N2O10 — CID 146341792

About [2-[[(2R,6S)-6-[[[1-(2-methylprop-2-enoyloxy)-3-(4-nonylphenoxy)propan-2-yl]oxycarbonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]methylcarbamoyloxy]-3-(4-nonylphenoxy)propyl] 2-methylprop-2-enoate

[2-[[(2R,6S)-6-[[[1-(2-methylprop-2-enoyloxy)-3-(4-nonylphenoxy)propan-2-yl]oxycarbonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]methylcarbamoyloxy]-3-(4-nonylphenoxy)propyl] 2-methylprop-2-enoate (PubChem CID 146341792) has the molecular formula C55H82N2O10 and a molecular weight of 931.26 g/mol. Its IUPAC name is [2-[[(2R,6S)-6-[[[1-(2-methylprop-2-enoyloxy)-3-(4-nonylphenoxy)propan-2-yl]oxycarbonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]methylcarbamoyloxy]-3-(4-nonylphenoxy)propyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [2-[[(2R,6S)-6-[[[1-(2-methylprop-2-enoyloxy)-3-(4-nonylphenoxy)propan-2-yl]oxycarbonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]methylcarbamoyloxy]-3-(4-nonylphenoxy)propyl] 2-methylprop-2-enoate
• PubChem CID: 146341792
• Molecular Formula: C55H82N2O10
• Molecular Weight: 931.26 g/mol
• Exact Mass: 930.60
• IUPAC Name: [2-[[(2R,6S)-6-[[[1-(2-methylprop-2-enoyloxy)-3-(4-nonylphenoxy)propan-2-yl]oxycarbonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]methylcarbamoyloxy]-3-(4-nonylphenoxy)propyl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCC(COc1ccc(CCCCCCCCC)cc1)OC(=O)NC[C@@H]1CC2CC1[C@@H](CNC(=O)OC(COC(=O)C(=C)C)COc1ccc(CCCCCCCCC)cc1)C2
• InChI: InChI=1S/C55H82N2O10/c1-7-9-11-13-15-17-19-21-42-23-27-47(28-24-42)62-36-49(38-64-52(58)40(3)4)66-54(60)56-34-45-31-44-32-46(51(45)33-44)35-57-55(61)67-50(39-65-53(59)41(5)6)37-63-48-29-25-43(26-30-48)22-20-18-16-14-12-10-8-2/h23-30,44-46,49-51H,3,5,7-22,31-39H2,1-2,4,6H3,(H,56,60)(H,57,61)/t44?,45-,46+,49?,50?,51?
• InChIKey: UWIWZXTUTGDJSC-NEAZCDHHSA-N
• XLogP: 11.82
• TPSA: 147.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 34
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	931.26
LogP ≤ 5	11.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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-[[(2R,6S)-6-[[[1-(2-methylprop-2-enoyloxy)-3-(4-nonylphenoxy)propan-2-yl]oxycarbonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]methylcarbamoyloxy]-3-(4-nonylphenoxy)propyl] 2-methylprop-2-enoate?

The IUPAC name of [2-[[(2R,6S)-6-[[[1-(2-methylprop-2-enoyloxy)-3-(4-nonylphenoxy)propan-2-yl]oxycarbonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]methylcarbamoyloxy]-3-(4-nonylphenoxy)propyl] 2-methylprop-2-enoate (CID 146341792) is [2-[[(2R,6S)-6-[[[1-(2-methylprop-2-enoyloxy)-3-(4-nonylphenoxy)propan-2-yl]oxycarbonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]methylcarbamoyloxy]-3-(4-nonylphenoxy)propyl] 2-methylprop-2-enoate.

What is the SMILES notation for [2-[[(2R,6S)-6-[[[1-(2-methylprop-2-enoyloxy)-3-(4-nonylphenoxy)propan-2-yl]oxycarbonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]methylcarbamoyloxy]-3-(4-nonylphenoxy)propyl] 2-methylprop-2-enoate?

The canonical SMILES for [2-[[(2R,6S)-6-[[[1-(2-methylprop-2-enoyloxy)-3-(4-nonylphenoxy)propan-2-yl]oxycarbonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]methylcarbamoyloxy]-3-(4-nonylphenoxy)propyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(COc1ccc(CCCCCCCCC)cc1)OC(=O)NC[C@@H]1CC2CC1[C@@H](CNC(=O)OC(COC(=O)C(=C)C)COc1ccc(CCCCCCCCC)cc1)C2.

What is the InChIKey of [2-[[(2R,6S)-6-[[[1-(2-methylprop-2-enoyloxy)-3-(4-nonylphenoxy)propan-2-yl]oxycarbonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]methylcarbamoyloxy]-3-(4-nonylphenoxy)propyl] 2-methylprop-2-enoate?

The InChIKey is UWIWZXTUTGDJSC-NEAZCDHHSA-N. The full InChI is InChI=1S/C55H82N2O10/c1-7-9-11-13-15-17-19-21-42-23-27-47(28-24-42)62-36-49(38-64-52(58)40(3)4)66-54(60)56-34-45-31-44-32-46(51(45)33-44)35-57-55(61)67-50(39-65-53(59)41(5)6)37-63-48-29-25-43(26-30-48)22-20-18-16-14-12-10-8-2/h23-30,44-46,49-51H,3,5,7-22,31-39H2,1-2,4,6H3,(H,56,60)(H,57,61)/t44?,45-,46+,49?,50?,51?.

What are the key properties of [2-[[(2R,6S)-6-[[[1-(2-methylprop-2-enoyloxy)-3-(4-nonylphenoxy)propan-2-yl]oxycarbonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]methylcarbamoyloxy]-3-(4-nonylphenoxy)propyl] 2-methylprop-2-enoate?

[2-[[(2R,6S)-6-[[[1-(2-methylprop-2-enoyloxy)-3-(4-nonylphenoxy)propan-2-yl]oxycarbonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]methylcarbamoyloxy]-3-(4-nonylphenoxy)propyl] 2-methylprop-2-enoate has a molecular weight of 931.26 g/mol, XLogP of 11.82, 34 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(2R,6S)-6-[[[1-(2-methylprop-2-enoyloxy)-3-(4-nonylphenoxy)propan-2-yl]oxycarbonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]methylcarbamoyloxy]-3-(4-nonylphenoxy)propyl] 2-methylprop-2-enoate is sourced from PubChem (CID 146341792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).