2-[1-[3-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propoxy]-2,2-bis[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propoxymethyl]propoxy]propan-2-yloxycarbonylamino]ethyl 2-methylprop-2-enoate

C45H72N4O20 — CID 153289545

About 2-[1-[3-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propoxy]-2,2-bis[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propoxymethyl]propoxy]propan-2-yloxycarbonylamino]ethyl 2-methylprop-2-enoate

2-[1-[3-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propoxy]-2,2-bis[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propoxymethyl]propoxy]propan-2-yloxycarbonylamino]ethyl 2-methylprop-2-enoate (PubChem CID 153289545) has the molecular formula C45H72N4O20 and a molecular weight of 989.08 g/mol. Its IUPAC name is 2-[1-[3-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propoxy]-2,2-bis[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propoxymethyl]propoxy]propan-2-yloxycarbonylamino]ethyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 2-[1-[3-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propoxy]-2,2-bis[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propoxymethyl]propoxy]propan-2-yloxycarbonylamino]ethyl 2-methylprop-2-enoate
• PubChem CID: 153289545
• Molecular Formula: C45H72N4O20
• Molecular Weight: 989.08 g/mol
• Exact Mass: 988.47
• IUPAC Name: 2-[1-[3-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propoxy]-2,2-bis[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propoxymethyl]propoxy]propan-2-yloxycarbonylamino]ethyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCNC(=O)OC(C)COCC(COCC(C)OC(=O)NCCOC(=O)C(=C)C)(COCC(C)OC(=O)NCCOC(=O)C(=C)C)COCC(C)OC(=O)NCCOC(=O)C(=C)C
• InChI: InChI=1S/C45H72N4O20/c1-29(2)37(50)62-17-13-46-41(54)66-33(9)21-58-25-45(26-59-22-34(10)67-42(55)47-14-18-63-38(51)30(3)4,27-60-23-35(11)68-43(56)48-15-19-64-39(52)31(5)6)28-61-24-36(12)69-44(57)49-16-20-65-40(53)32(7)8/h33-36H,1,3,5,7,13-28H2,2,4,6,8-12H3,(H,46,54)(H,47,55)(H,48,56)(H,49,57)
• InChIKey: XPFVZZAKDMUSLN-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 295.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 36
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	989.08
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

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-[1-[3-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propoxy]-2,2-bis[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propoxymethyl]propoxy]propan-2-yloxycarbonylamino]ethyl 2-methylprop-2-enoate?

The IUPAC name of 2-[1-[3-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propoxy]-2,2-bis[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propoxymethyl]propoxy]propan-2-yloxycarbonylamino]ethyl 2-methylprop-2-enoate (CID 153289545) is 2-[1-[3-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propoxy]-2,2-bis[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propoxymethyl]propoxy]propan-2-yloxycarbonylamino]ethyl 2-methylprop-2-enoate.

What is the SMILES notation for 2-[1-[3-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propoxy]-2,2-bis[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propoxymethyl]propoxy]propan-2-yloxycarbonylamino]ethyl 2-methylprop-2-enoate?

The canonical SMILES for 2-[1-[3-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propoxy]-2,2-bis[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propoxymethyl]propoxy]propan-2-yloxycarbonylamino]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCNC(=O)OC(C)COCC(COCC(C)OC(=O)NCCOC(=O)C(=C)C)(COCC(C)OC(=O)NCCOC(=O)C(=C)C)COCC(C)OC(=O)NCCOC(=O)C(=C)C.

What is the InChIKey of 2-[1-[3-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propoxy]-2,2-bis[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propoxymethyl]propoxy]propan-2-yloxycarbonylamino]ethyl 2-methylprop-2-enoate?

The InChIKey is XPFVZZAKDMUSLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H72N4O20/c1-29(2)37(50)62-17-13-46-41(54)66-33(9)21-58-25-45(26-59-22-34(10)67-42(55)47-14-18-63-38(51)30(3)4,27-60-23-35(11)68-43(56)48-15-19-64-39(52)31(5)6)28-61-24-36(12)69-44(57)49-16-20-65-40(53)32(7)8/h33-36H,1,3,5,7,13-28H2,2,4,6,8-12H3,(H,46,54)(H,47,55)(H,48,56)(H,49,57).

What are the key properties of 2-[1-[3-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propoxy]-2,2-bis[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propoxymethyl]propoxy]propan-2-yloxycarbonylamino]ethyl 2-methylprop-2-enoate?

2-[1-[3-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propoxy]-2,2-bis[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propoxymethyl]propoxy]propan-2-yloxycarbonylamino]ethyl 2-methylprop-2-enoate has a molecular weight of 989.08 g/mol, XLogP of 2.98, 36 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[3-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propoxy]-2,2-bis[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propoxymethyl]propoxy]propan-2-yloxycarbonylamino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 153289545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).