1-[1-[2-[2-[2-(2-methylprop-2-enoyloxy)propoxy]propoxymethyl]-3-propoxy-2-(propoxymethyl)propoxy]propan-2-yloxy]propan-2-yl 8-[bis[6-cyanatohexyl(formyl)amino]amino]octanoate

C51H91N5O14 — CID 58113100

About 1-[1-[2-[2-[2-(2-methylprop-2-enoyloxy)propoxy]propoxymethyl]-3-propoxy-2-(propoxymethyl)propoxy]propan-2-yloxy]propan-2-yl 8-[bis[6-cyanatohexyl(formyl)amino]amino]octanoate

1-[1-[2-[2-[2-(2-methylprop-2-enoyloxy)propoxy]propoxymethyl]-3-propoxy-2-(propoxymethyl)propoxy]propan-2-yloxy]propan-2-yl 8-[bis[6-cyanatohexyl(formyl)amino]amino]octanoate (PubChem CID 58113100) has the molecular formula C51H91N5O14 and a molecular weight of 998.31 g/mol. Its IUPAC name is 1-[1-[2-[2-[2-(2-methylprop-2-enoyloxy)propoxy]propoxymethyl]-3-propoxy-2-(propoxymethyl)propoxy]propan-2-yloxy]propan-2-yl 8-[bis[6-cyanatohexyl(formyl)amino]amino]octanoate.

Molecular Properties

• Compound Name: 1-[1-[2-[2-[2-(2-methylprop-2-enoyloxy)propoxy]propoxymethyl]-3-propoxy-2-(propoxymethyl)propoxy]propan-2-yloxy]propan-2-yl 8-[bis[6-cyanatohexyl(formyl)amino]amino]octanoate
• PubChem CID: 58113100
• Molecular Formula: C51H91N5O14
• Molecular Weight: 998.31 g/mol
• Exact Mass: 997.66
• IUPAC Name: 1-[1-[2-[2-[2-(2-methylprop-2-enoyloxy)propoxy]propoxymethyl]-3-propoxy-2-(propoxymethyl)propoxy]propan-2-yloxy]propan-2-yl 8-[bis[6-cyanatohexyl(formyl)amino]amino]octanoate
• SMILES: C=C(C)C(=O)OC(C)COC(C)COCC(COCCC)(COCCC)COCC(C)OCC(C)OC(=O)CCCCCCCN(N(C=O)CCCCCCOC#N)N(C=O)CCCCCCOC#N
• InChI: InChI=1S/C51H91N5O14/c1-9-28-61-36-51(37-62-29-10-2,39-66-33-46(6)68-35-48(8)70-50(60)44(3)4)38-65-32-45(5)67-34-47(7)69-49(59)24-18-12-11-13-21-27-56(54(42-57)25-19-14-16-22-30-63-40-52)55(43-58)26-20-15-17-23-31-64-41-53/h42-43,45-48H,3,9-39H2,1-2,4-8H3
• InChIKey: SSZPMGIMUVKMQA-UHFFFAOYSA-N
• XLogP: 7.61
• TPSA: 217.88 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 51
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	998.31
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-[2-[2-(2-methylprop-2-enoyloxy)propoxy]propoxymethyl]-3-propoxy-2-(propoxymethyl)propoxy]propan-2-yloxy]propan-2-yl 8-[bis[6-cyanatohexyl(formyl)amino]amino]octanoate?

The IUPAC name of 1-[1-[2-[2-[2-(2-methylprop-2-enoyloxy)propoxy]propoxymethyl]-3-propoxy-2-(propoxymethyl)propoxy]propan-2-yloxy]propan-2-yl 8-[bis[6-cyanatohexyl(formyl)amino]amino]octanoate (CID 58113100) is 1-[1-[2-[2-[2-(2-methylprop-2-enoyloxy)propoxy]propoxymethyl]-3-propoxy-2-(propoxymethyl)propoxy]propan-2-yloxy]propan-2-yl 8-[bis[6-cyanatohexyl(formyl)amino]amino]octanoate.

What is the SMILES notation for 1-[1-[2-[2-[2-(2-methylprop-2-enoyloxy)propoxy]propoxymethyl]-3-propoxy-2-(propoxymethyl)propoxy]propan-2-yloxy]propan-2-yl 8-[bis[6-cyanatohexyl(formyl)amino]amino]octanoate?

The canonical SMILES for 1-[1-[2-[2-[2-(2-methylprop-2-enoyloxy)propoxy]propoxymethyl]-3-propoxy-2-(propoxymethyl)propoxy]propan-2-yloxy]propan-2-yl 8-[bis[6-cyanatohexyl(formyl)amino]amino]octanoate is C=C(C)C(=O)OC(C)COC(C)COCC(COCCC)(COCCC)COCC(C)OCC(C)OC(=O)CCCCCCCN(N(C=O)CCCCCCOC#N)N(C=O)CCCCCCOC#N.

What is the InChIKey of 1-[1-[2-[2-[2-(2-methylprop-2-enoyloxy)propoxy]propoxymethyl]-3-propoxy-2-(propoxymethyl)propoxy]propan-2-yloxy]propan-2-yl 8-[bis[6-cyanatohexyl(formyl)amino]amino]octanoate?

The InChIKey is SSZPMGIMUVKMQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H91N5O14/c1-9-28-61-36-51(37-62-29-10-2,39-66-33-46(6)68-35-48(8)70-50(60)44(3)4)38-65-32-45(5)67-34-47(7)69-49(59)24-18-12-11-13-21-27-56(54(42-57)25-19-14-16-22-30-63-40-52)55(43-58)26-20-15-17-23-31-64-41-53/h42-43,45-48H,3,9-39H2,1-2,4-8H3.

What are the key properties of 1-[1-[2-[2-[2-(2-methylprop-2-enoyloxy)propoxy]propoxymethyl]-3-propoxy-2-(propoxymethyl)propoxy]propan-2-yloxy]propan-2-yl 8-[bis[6-cyanatohexyl(formyl)amino]amino]octanoate?

1-[1-[2-[2-[2-(2-methylprop-2-enoyloxy)propoxy]propoxymethyl]-3-propoxy-2-(propoxymethyl)propoxy]propan-2-yloxy]propan-2-yl 8-[bis[6-cyanatohexyl(formyl)amino]amino]octanoate has a molecular weight of 998.31 g/mol, XLogP of 7.61, 51 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[2-[2-[2-(2-methylprop-2-enoyloxy)propoxy]propoxymethyl]-3-propoxy-2-(propoxymethyl)propoxy]propan-2-yloxy]propan-2-yl 8-[bis[6-cyanatohexyl(formyl)amino]amino]octanoate is sourced from PubChem (CID 58113100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).