[2-[[3-[[[1-(2-methylprop-2-enoyloxy)-3-(4-nona-1,3,5,7-tetraynylphenoxy)propan-2-yl]oxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]-3-(4-nona-1,3,5,7-tetraynylphenoxy)propyl] 2-methylprop-2-enoate

C54H44N2O10 — CID 89212498

About [2-[[3-[[[1-(2-methylprop-2-enoyloxy)-3-(4-nona-1,3,5,7-tetraynylphenoxy)propan-2-yl]oxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]-3-(4-nona-1,3,5,7-tetraynylphenoxy)propyl] 2-methylprop-2-enoate

[2-[[3-[[[1-(2-methylprop-2-enoyloxy)-3-(4-nona-1,3,5,7-tetraynylphenoxy)propan-2-yl]oxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]-3-(4-nona-1,3,5,7-tetraynylphenoxy)propyl] 2-methylprop-2-enoate (PubChem CID 89212498) has the molecular formula C54H44N2O10 and a molecular weight of 880.95 g/mol. Its IUPAC name is [2-[[3-[[[1-(2-methylprop-2-enoyloxy)-3-(4-nona-1,3,5,7-tetraynylphenoxy)propan-2-yl]oxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]-3-(4-nona-1,3,5,7-tetraynylphenoxy)propyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [2-[[3-[[[1-(2-methylprop-2-enoyloxy)-3-(4-nona-1,3,5,7-tetraynylphenoxy)propan-2-yl]oxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]-3-(4-nona-1,3,5,7-tetraynylphenoxy)propyl] 2-methylprop-2-enoate
• PubChem CID: 89212498
• Molecular Formula: C54H44N2O10
• Molecular Weight: 880.95 g/mol
• Exact Mass: 880.30
• IUPAC Name: [2-[[3-[[[1-(2-methylprop-2-enoyloxy)-3-(4-nona-1,3,5,7-tetraynylphenoxy)propan-2-yl]oxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]-3-(4-nona-1,3,5,7-tetraynylphenoxy)propyl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCC(COc1ccc(C#CC#CC#CC#CC)cc1)OC(=O)NCc1cccc(CNC(=O)OC(COC(=O)C(=C)C)COc2ccc(C#CC#CC#CC#CC)cc2)c1
• InChI: InChI=1S/C54H44N2O10/c1-7-9-11-13-15-17-19-22-43-26-30-47(31-27-43)61-37-49(39-63-51(57)41(3)4)65-53(59)55-35-45-24-21-25-46(34-45)36-56-54(60)66-50(40-64-52(58)42(5)6)38-62-48-32-28-44(29-33-48)23-20-18-16-14-12-10-8-2/h21,24-34,49-50H,3,5,35-40H2,1-2,4,6H3,(H,55,59)(H,56,60)
• InChIKey: ARZUEMBWDPAMKU-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 147.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	880.95
LogP ≤ 5	6.04
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[3-[[[1-(2-methylprop-2-enoyloxy)-3-(4-nona-1,3,5,7-tetraynylphenoxy)propan-2-yl]oxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]-3-(4-nona-1,3,5,7-tetraynylphenoxy)propyl] 2-methylprop-2-enoate?

The IUPAC name of [2-[[3-[[[1-(2-methylprop-2-enoyloxy)-3-(4-nona-1,3,5,7-tetraynylphenoxy)propan-2-yl]oxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]-3-(4-nona-1,3,5,7-tetraynylphenoxy)propyl] 2-methylprop-2-enoate (CID 89212498) is [2-[[3-[[[1-(2-methylprop-2-enoyloxy)-3-(4-nona-1,3,5,7-tetraynylphenoxy)propan-2-yl]oxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]-3-(4-nona-1,3,5,7-tetraynylphenoxy)propyl] 2-methylprop-2-enoate.

What is the SMILES notation for [2-[[3-[[[1-(2-methylprop-2-enoyloxy)-3-(4-nona-1,3,5,7-tetraynylphenoxy)propan-2-yl]oxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]-3-(4-nona-1,3,5,7-tetraynylphenoxy)propyl] 2-methylprop-2-enoate?

The canonical SMILES for [2-[[3-[[[1-(2-methylprop-2-enoyloxy)-3-(4-nona-1,3,5,7-tetraynylphenoxy)propan-2-yl]oxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]-3-(4-nona-1,3,5,7-tetraynylphenoxy)propyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(COc1ccc(C#CC#CC#CC#CC)cc1)OC(=O)NCc1cccc(CNC(=O)OC(COC(=O)C(=C)C)COc2ccc(C#CC#CC#CC#CC)cc2)c1.

What is the InChIKey of [2-[[3-[[[1-(2-methylprop-2-enoyloxy)-3-(4-nona-1,3,5,7-tetraynylphenoxy)propan-2-yl]oxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]-3-(4-nona-1,3,5,7-tetraynylphenoxy)propyl] 2-methylprop-2-enoate?

The InChIKey is ARZUEMBWDPAMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H44N2O10/c1-7-9-11-13-15-17-19-22-43-26-30-47(31-27-43)61-37-49(39-63-51(57)41(3)4)65-53(59)55-35-45-24-21-25-46(34-45)36-56-54(60)66-50(40-64-52(58)42(5)6)38-62-48-32-28-44(29-33-48)23-20-18-16-14-12-10-8-2/h21,24-34,49-50H,3,5,35-40H2,1-2,4,6H3,(H,55,59)(H,56,60).

What are the key properties of [2-[[3-[[[1-(2-methylprop-2-enoyloxy)-3-(4-nona-1,3,5,7-tetraynylphenoxy)propan-2-yl]oxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]-3-(4-nona-1,3,5,7-tetraynylphenoxy)propyl] 2-methylprop-2-enoate?

[2-[[3-[[[1-(2-methylprop-2-enoyloxy)-3-(4-nona-1,3,5,7-tetraynylphenoxy)propan-2-yl]oxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]-3-(4-nona-1,3,5,7-tetraynylphenoxy)propyl] 2-methylprop-2-enoate has a molecular weight of 880.95 g/mol, XLogP of 6.04, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[3-[[[1-(2-methylprop-2-enoyloxy)-3-(4-nona-1,3,5,7-tetraynylphenoxy)propan-2-yl]oxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]-3-(4-nona-1,3,5,7-tetraynylphenoxy)propyl] 2-methylprop-2-enoate is sourced from PubChem (CID 89212498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).