2-[[3-methyl-5-[2-(3-methylbuta-1,3-dien-2-yloxy)ethylcarbamoyloxy]pentoxy]carbonylamino]ethyl 2-methylprop-2-enoate;2-[2-[methyl-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]amino]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate

C40H65N5O15 — CID 158768076

About 2-[[3-methyl-5-[2-(3-methylbuta-1,3-dien-2-yloxy)ethylcarbamoyloxy]pentoxy]carbonylamino]ethyl 2-methylprop-2-enoate;2-[2-[methyl-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]amino]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate

2-[[3-methyl-5-[2-(3-methylbuta-1,3-dien-2-yloxy)ethylcarbamoyloxy]pentoxy]carbonylamino]ethyl 2-methylprop-2-enoate;2-[2-[methyl-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]amino]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate (PubChem CID 158768076) has the molecular formula C40H65N5O15 and a molecular weight of 855.98 g/mol. Its IUPAC name is 2-[[3-methyl-5-[2-(3-methylbuta-1,3-dien-2-yloxy)ethylcarbamoyloxy]pentoxy]carbonylamino]ethyl 2-methylprop-2-enoate;2-[2-[methyl-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]amino]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 2-[[3-methyl-5-[2-(3-methylbuta-1,3-dien-2-yloxy)ethylcarbamoyloxy]pentoxy]carbonylamino]ethyl 2-methylprop-2-enoate;2-[2-[methyl-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]amino]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
• PubChem CID: 158768076
• Molecular Formula: C40H65N5O15
• Molecular Weight: 855.98 g/mol
• Exact Mass: 855.45
• IUPAC Name: 2-[[3-methyl-5-[2-(3-methylbuta-1,3-dien-2-yloxy)ethylcarbamoyloxy]pentoxy]carbonylamino]ethyl 2-methylprop-2-enoate;2-[2-[methyl-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]amino]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=C)OCCNC(=O)OCCC(C)CCOC(=O)NCCOC(=O)C(=C)C.C=C(C)C(=O)OCCNC(=O)OCCN(C)CCOC(=O)NCCOC(=O)C(=C)C
• InChI: InChI=1S/C21H34N2O7.C19H31N3O8/c1-15(2)18(6)27-13-9-22-20(25)29-11-7-17(5)8-12-30-21(26)23-10-14-28-19(24)16(3)4;1-14(2)16(23)27-10-6-20-18(25)29-12-8-22(5)9-13-30-19(26)21-7-11-28-17(24)15(3)4/h17H,1,3,6-14H2,2,4-5H3,(H,22,25)(H,23,26);1,3,6-13H2,2,4-5H3,(H,20,25)(H,21,26)
• InChIKey: IPMXGMWFPNLLGT-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 244.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 29
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.98
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-methyl-5-[2-(3-methylbuta-1,3-dien-2-yloxy)ethylcarbamoyloxy]pentoxy]carbonylamino]ethyl 2-methylprop-2-enoate;2-[2-[methyl-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]amino]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate?

The IUPAC name of 2-[[3-methyl-5-[2-(3-methylbuta-1,3-dien-2-yloxy)ethylcarbamoyloxy]pentoxy]carbonylamino]ethyl 2-methylprop-2-enoate;2-[2-[methyl-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]amino]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate (CID 158768076) is 2-[[3-methyl-5-[2-(3-methylbuta-1,3-dien-2-yloxy)ethylcarbamoyloxy]pentoxy]carbonylamino]ethyl 2-methylprop-2-enoate;2-[2-[methyl-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]amino]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate.

What is the SMILES notation for 2-[[3-methyl-5-[2-(3-methylbuta-1,3-dien-2-yloxy)ethylcarbamoyloxy]pentoxy]carbonylamino]ethyl 2-methylprop-2-enoate;2-[2-[methyl-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]amino]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate?

The canonical SMILES for 2-[[3-methyl-5-[2-(3-methylbuta-1,3-dien-2-yloxy)ethylcarbamoyloxy]pentoxy]carbonylamino]ethyl 2-methylprop-2-enoate;2-[2-[methyl-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]amino]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate is C=C(C)C(=C)OCCNC(=O)OCCC(C)CCOC(=O)NCCOC(=O)C(=C)C.C=C(C)C(=O)OCCNC(=O)OCCN(C)CCOC(=O)NCCOC(=O)C(=C)C.

What is the InChIKey of 2-[[3-methyl-5-[2-(3-methylbuta-1,3-dien-2-yloxy)ethylcarbamoyloxy]pentoxy]carbonylamino]ethyl 2-methylprop-2-enoate;2-[2-[methyl-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]amino]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate?

The InChIKey is IPMXGMWFPNLLGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O7.C19H31N3O8/c1-15(2)18(6)27-13-9-22-20(25)29-11-7-17(5)8-12-30-21(26)23-10-14-28-19(24)16(3)4;1-14(2)16(23)27-10-6-20-18(25)29-12-8-22(5)9-13-30-19(26)21-7-11-28-17(24)15(3)4/h17H,1,3,6-14H2,2,4-5H3,(H,22,25)(H,23,26);1,3,6-13H2,2,4-5H3,(H,20,25)(H,21,26).

What are the key properties of 2-[[3-methyl-5-[2-(3-methylbuta-1,3-dien-2-yloxy)ethylcarbamoyloxy]pentoxy]carbonylamino]ethyl 2-methylprop-2-enoate;2-[2-[methyl-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]amino]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate?

2-[[3-methyl-5-[2-(3-methylbuta-1,3-dien-2-yloxy)ethylcarbamoyloxy]pentoxy]carbonylamino]ethyl 2-methylprop-2-enoate;2-[2-[methyl-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]amino]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate has a molecular weight of 855.98 g/mol, XLogP of 3.69, 29 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-methyl-5-[2-(3-methylbuta-1,3-dien-2-yloxy)ethylcarbamoyloxy]pentoxy]carbonylamino]ethyl 2-methylprop-2-enoate;2-[2-[methyl-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]amino]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 158768076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).