2-[6-[5-[6-[2-(3-methylbuta-1,3-dien-2-yloxy)ethoxycarbonylamino]hexyl]-6-[6-[2-(3-methylbuta-1,3-dien-2-yloxy)ethoxycarbonylamino]hexylimino]-2,4-dioxo-1,3,5-oxadiazinan-3-yl]hexylcarbamoyloxy]ethyl 2-methylprop-2-enoate

C44H70N6O13 — CID 59609167

About 2-[6-[5-[6-[2-(3-methylbuta-1,3-dien-2-yloxy)ethoxycarbonylamino]hexyl]-6-[6-[2-(3-methylbuta-1,3-dien-2-yloxy)ethoxycarbonylamino]hexylimino]-2,4-dioxo-1,3,5-oxadiazinan-3-yl]hexylcarbamoyloxy]ethyl 2-methylprop-2-enoate

2-[6-[5-[6-[2-(3-methylbuta-1,3-dien-2-yloxy)ethoxycarbonylamino]hexyl]-6-[6-[2-(3-methylbuta-1,3-dien-2-yloxy)ethoxycarbonylamino]hexylimino]-2,4-dioxo-1,3,5-oxadiazinan-3-yl]hexylcarbamoyloxy]ethyl 2-methylprop-2-enoate (PubChem CID 59609167) has the molecular formula C44H70N6O13 and a molecular weight of 891.07 g/mol. Its IUPAC name is 2-[6-[5-[6-[2-(3-methylbuta-1,3-dien-2-yloxy)ethoxycarbonylamino]hexyl]-6-[6-[2-(3-methylbuta-1,3-dien-2-yloxy)ethoxycarbonylamino]hexylimino]-2,4-dioxo-1,3,5-oxadiazinan-3-yl]hexylcarbamoyloxy]ethyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 2-[6-[5-[6-[2-(3-methylbuta-1,3-dien-2-yloxy)ethoxycarbonylamino]hexyl]-6-[6-[2-(3-methylbuta-1,3-dien-2-yloxy)ethoxycarbonylamino]hexylimino]-2,4-dioxo-1,3,5-oxadiazinan-3-yl]hexylcarbamoyloxy]ethyl 2-methylprop-2-enoate
• PubChem CID: 59609167
• Molecular Formula: C44H70N6O13
• Molecular Weight: 891.07 g/mol
• Exact Mass: 890.50
• IUPAC Name: 2-[6-[5-[6-[2-(3-methylbuta-1,3-dien-2-yloxy)ethoxycarbonylamino]hexyl]-6-[6-[2-(3-methylbuta-1,3-dien-2-yloxy)ethoxycarbonylamino]hexylimino]-2,4-dioxo-1,3,5-oxadiazinan-3-yl]hexylcarbamoyloxy]ethyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=C)OCCOC(=O)NCCCCCC/N=c1\oc(=O)n(CCCCCCNC(=O)OCCOC(=O)C(=C)C)c(=O)n1CCCCCCNC(=O)OCCOC(=C)C(=C)C
• InChI: InChI=1S/C44H70N6O13/c1-33(2)36(7)57-27-30-60-40(52)46-22-16-10-9-15-21-45-39-49(25-19-13-11-17-23-47-41(53)61-31-28-58-37(8)34(3)4)43(55)50(44(56)63-39)26-20-14-12-18-24-48-42(54)62-32-29-59-38(51)35(5)6/h1,3,5,7-32H2,2,4,6H3,(H,46,52)(H,47,53)(H,48,54)/b45-39-
• InChIKey: PDVXWCRMYMUCGL-UCJQHMLASA-N
• XLogP: 5.70
• TPSA: 229.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 35
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	891.07
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	3
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-[6-[5-[6-[2-(3-methylbuta-1,3-dien-2-yloxy)ethoxycarbonylamino]hexyl]-6-[6-[2-(3-methylbuta-1,3-dien-2-yloxy)ethoxycarbonylamino]hexylimino]-2,4-dioxo-1,3,5-oxadiazinan-3-yl]hexylcarbamoyloxy]ethyl 2-methylprop-2-enoate?

The IUPAC name of 2-[6-[5-[6-[2-(3-methylbuta-1,3-dien-2-yloxy)ethoxycarbonylamino]hexyl]-6-[6-[2-(3-methylbuta-1,3-dien-2-yloxy)ethoxycarbonylamino]hexylimino]-2,4-dioxo-1,3,5-oxadiazinan-3-yl]hexylcarbamoyloxy]ethyl 2-methylprop-2-enoate (CID 59609167) is 2-[6-[5-[6-[2-(3-methylbuta-1,3-dien-2-yloxy)ethoxycarbonylamino]hexyl]-6-[6-[2-(3-methylbuta-1,3-dien-2-yloxy)ethoxycarbonylamino]hexylimino]-2,4-dioxo-1,3,5-oxadiazinan-3-yl]hexylcarbamoyloxy]ethyl 2-methylprop-2-enoate.

What is the SMILES notation for 2-[6-[5-[6-[2-(3-methylbuta-1,3-dien-2-yloxy)ethoxycarbonylamino]hexyl]-6-[6-[2-(3-methylbuta-1,3-dien-2-yloxy)ethoxycarbonylamino]hexylimino]-2,4-dioxo-1,3,5-oxadiazinan-3-yl]hexylcarbamoyloxy]ethyl 2-methylprop-2-enoate?

The canonical SMILES for 2-[6-[5-[6-[2-(3-methylbuta-1,3-dien-2-yloxy)ethoxycarbonylamino]hexyl]-6-[6-[2-(3-methylbuta-1,3-dien-2-yloxy)ethoxycarbonylamino]hexylimino]-2,4-dioxo-1,3,5-oxadiazinan-3-yl]hexylcarbamoyloxy]ethyl 2-methylprop-2-enoate is C=C(C)C(=C)OCCOC(=O)NCCCCCC/N=c1\oc(=O)n(CCCCCCNC(=O)OCCOC(=O)C(=C)C)c(=O)n1CCCCCCNC(=O)OCCOC(=C)C(=C)C.

What is the InChIKey of 2-[6-[5-[6-[2-(3-methylbuta-1,3-dien-2-yloxy)ethoxycarbonylamino]hexyl]-6-[6-[2-(3-methylbuta-1,3-dien-2-yloxy)ethoxycarbonylamino]hexylimino]-2,4-dioxo-1,3,5-oxadiazinan-3-yl]hexylcarbamoyloxy]ethyl 2-methylprop-2-enoate?

The InChIKey is PDVXWCRMYMUCGL-UCJQHMLASA-N. The full InChI is InChI=1S/C44H70N6O13/c1-33(2)36(7)57-27-30-60-40(52)46-22-16-10-9-15-21-45-39-49(25-19-13-11-17-23-47-41(53)61-31-28-58-37(8)34(3)4)43(55)50(44(56)63-39)26-20-14-12-18-24-48-42(54)62-32-29-59-38(51)35(5)6/h1,3,5,7-32H2,2,4,6H3,(H,46,52)(H,47,53)(H,48,54)/b45-39-.

What are the key properties of 2-[6-[5-[6-[2-(3-methylbuta-1,3-dien-2-yloxy)ethoxycarbonylamino]hexyl]-6-[6-[2-(3-methylbuta-1,3-dien-2-yloxy)ethoxycarbonylamino]hexylimino]-2,4-dioxo-1,3,5-oxadiazinan-3-yl]hexylcarbamoyloxy]ethyl 2-methylprop-2-enoate?

2-[6-[5-[6-[2-(3-methylbuta-1,3-dien-2-yloxy)ethoxycarbonylamino]hexyl]-6-[6-[2-(3-methylbuta-1,3-dien-2-yloxy)ethoxycarbonylamino]hexylimino]-2,4-dioxo-1,3,5-oxadiazinan-3-yl]hexylcarbamoyloxy]ethyl 2-methylprop-2-enoate has a molecular weight of 891.07 g/mol, XLogP of 5.70, 35 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[5-[6-[2-(3-methylbuta-1,3-dien-2-yloxy)ethoxycarbonylamino]hexyl]-6-[6-[2-(3-methylbuta-1,3-dien-2-yloxy)ethoxycarbonylamino]hexylimino]-2,4-dioxo-1,3,5-oxadiazinan-3-yl]hexylcarbamoyloxy]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 59609167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).