2-[6-[[4,6-dioxo-3,5-bis[6-(2-prop-2-enoyloxyethoxycarbonylamino)hexyl]-1,3,5-oxadiazinan-2-ylidene]amino]hexylcarbamoyloxy]ethyl prop-2-enoate

C39H60N6O15 — CID 23541097

About 2-[6-[[4,6-dioxo-3,5-bis[6-(2-prop-2-enoyloxyethoxycarbonylamino)hexyl]-1,3,5-oxadiazinan-2-ylidene]amino]hexylcarbamoyloxy]ethyl prop-2-enoate

2-[6-[[4,6-dioxo-3,5-bis[6-(2-prop-2-enoyloxyethoxycarbonylamino)hexyl]-1,3,5-oxadiazinan-2-ylidene]amino]hexylcarbamoyloxy]ethyl prop-2-enoate (PubChem CID 23541097) has the molecular formula C39H60N6O15 and a molecular weight of 852.94 g/mol. Its IUPAC name is 2-[6-[[4,6-dioxo-3,5-bis[6-(2-prop-2-enoyloxyethoxycarbonylamino)hexyl]-1,3,5-oxadiazinan-2-ylidene]amino]hexylcarbamoyloxy]ethyl prop-2-enoate.

Molecular Properties

• Compound Name: 2-[6-[[4,6-dioxo-3,5-bis[6-(2-prop-2-enoyloxyethoxycarbonylamino)hexyl]-1,3,5-oxadiazinan-2-ylidene]amino]hexylcarbamoyloxy]ethyl prop-2-enoate
• PubChem CID: 23541097
• Molecular Formula: C39H60N6O15
• Molecular Weight: 852.94 g/mol
• Exact Mass: 852.41
• IUPAC Name: 2-[6-[[4,6-dioxo-3,5-bis[6-(2-prop-2-enoyloxyethoxycarbonylamino)hexyl]-1,3,5-oxadiazinan-2-ylidene]amino]hexylcarbamoyloxy]ethyl prop-2-enoate
• SMILES: C=CC(=O)OCCOC(=O)NCCCCCC/N=c1\oc(=O)n(CCCCCCNC(=O)OCCOC(=O)C=C)c(=O)n1CCCCCCNC(=O)OCCOC(=O)C=C
• InChI: InChI=1S/C39H60N6O15/c1-4-31(46)54-25-28-57-35(49)41-20-14-8-7-13-19-40-34-44(23-17-11-9-15-21-42-36(50)58-29-26-55-32(47)5-2)38(52)45(39(53)60-34)24-18-12-10-16-22-43-37(51)59-30-27-56-33(48)6-3/h4-6H,1-3,7-30H2,(H,41,49)(H,42,50)(H,43,51)/b40-34-
• InChIKey: HUAHQOVONADYOA-UQQUJRAVSA-N
• XLogP: 2.55
• TPSA: 263.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 33
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	852.94
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

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-[6-[[4,6-dioxo-3,5-bis[6-(2-prop-2-enoyloxyethoxycarbonylamino)hexyl]-1,3,5-oxadiazinan-2-ylidene]amino]hexylcarbamoyloxy]ethyl prop-2-enoate?

The IUPAC name of 2-[6-[[4,6-dioxo-3,5-bis[6-(2-prop-2-enoyloxyethoxycarbonylamino)hexyl]-1,3,5-oxadiazinan-2-ylidene]amino]hexylcarbamoyloxy]ethyl prop-2-enoate (CID 23541097) is 2-[6-[[4,6-dioxo-3,5-bis[6-(2-prop-2-enoyloxyethoxycarbonylamino)hexyl]-1,3,5-oxadiazinan-2-ylidene]amino]hexylcarbamoyloxy]ethyl prop-2-enoate.

What is the SMILES notation for 2-[6-[[4,6-dioxo-3,5-bis[6-(2-prop-2-enoyloxyethoxycarbonylamino)hexyl]-1,3,5-oxadiazinan-2-ylidene]amino]hexylcarbamoyloxy]ethyl prop-2-enoate?

The canonical SMILES for 2-[6-[[4,6-dioxo-3,5-bis[6-(2-prop-2-enoyloxyethoxycarbonylamino)hexyl]-1,3,5-oxadiazinan-2-ylidene]amino]hexylcarbamoyloxy]ethyl prop-2-enoate is C=CC(=O)OCCOC(=O)NCCCCCC/N=c1\oc(=O)n(CCCCCCNC(=O)OCCOC(=O)C=C)c(=O)n1CCCCCCNC(=O)OCCOC(=O)C=C.

What is the InChIKey of 2-[6-[[4,6-dioxo-3,5-bis[6-(2-prop-2-enoyloxyethoxycarbonylamino)hexyl]-1,3,5-oxadiazinan-2-ylidene]amino]hexylcarbamoyloxy]ethyl prop-2-enoate?

The InChIKey is HUAHQOVONADYOA-UQQUJRAVSA-N. The full InChI is InChI=1S/C39H60N6O15/c1-4-31(46)54-25-28-57-35(49)41-20-14-8-7-13-19-40-34-44(23-17-11-9-15-21-42-36(50)58-29-26-55-32(47)5-2)38(52)45(39(53)60-34)24-18-12-10-16-22-43-37(51)59-30-27-56-33(48)6-3/h4-6H,1-3,7-30H2,(H,41,49)(H,42,50)(H,43,51)/b40-34-.

What are the key properties of 2-[6-[[4,6-dioxo-3,5-bis[6-(2-prop-2-enoyloxyethoxycarbonylamino)hexyl]-1,3,5-oxadiazinan-2-ylidene]amino]hexylcarbamoyloxy]ethyl prop-2-enoate?

2-[6-[[4,6-dioxo-3,5-bis[6-(2-prop-2-enoyloxyethoxycarbonylamino)hexyl]-1,3,5-oxadiazinan-2-ylidene]amino]hexylcarbamoyloxy]ethyl prop-2-enoate has a molecular weight of 852.94 g/mol, XLogP of 2.55, 33 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[4,6-dioxo-3,5-bis[6-(2-prop-2-enoyloxyethoxycarbonylamino)hexyl]-1,3,5-oxadiazinan-2-ylidene]amino]hexylcarbamoyloxy]ethyl prop-2-enoate is sourced from PubChem (CID 23541097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).