2-[2-[2,4,6-trioxo-3,5-bis[2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethoxycarbonylamino]ethyl prop-2-enoate

C27H36N6O15 — CID 58984201

About 2-[2-[2,4,6-trioxo-3,5-bis[2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethoxycarbonylamino]ethyl prop-2-enoate

2-[2-[2,4,6-trioxo-3,5-bis[2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethoxycarbonylamino]ethyl prop-2-enoate (PubChem CID 58984201) has the molecular formula C27H36N6O15 and a molecular weight of 684.61 g/mol. Its IUPAC name is 2-[2-[2,4,6-trioxo-3,5-bis[2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethoxycarbonylamino]ethyl prop-2-enoate.

Molecular Properties

• Compound Name: 2-[2-[2,4,6-trioxo-3,5-bis[2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethoxycarbonylamino]ethyl prop-2-enoate
• PubChem CID: 58984201
• Molecular Formula: C27H36N6O15
• Molecular Weight: 684.61 g/mol
• Exact Mass: 684.22
• IUPAC Name: 2-[2-[2,4,6-trioxo-3,5-bis[2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethoxycarbonylamino]ethyl prop-2-enoate
• SMILES: C=CC(=O)OCCNC(=O)OCCn1c(=O)n(CCOC(=O)NCCOC(=O)C=C)c(=O)n(CCOC(=O)NCCOC(=O)C=C)c1=O
• InChI: InChI=1S/C27H36N6O15/c1-4-19(34)43-13-7-28-22(37)46-16-10-31-25(40)32(11-17-47-23(38)29-8-14-44-20(35)5-2)27(42)33(26(31)41)12-18-48-24(39)30-9-15-45-21(36)6-3/h4-6H,1-3,7-18H2,(H,28,37)(H,29,38)(H,30,39)
• InChIKey: UPMPOFHNHLNPKE-UHFFFAOYSA-N
• XLogP: -2.46
• TPSA: 259.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 21
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.61
LogP ≤ 5	-2.46
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-[2-[2,4,6-trioxo-3,5-bis[2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethoxycarbonylamino]ethyl prop-2-enoate?

The IUPAC name of 2-[2-[2,4,6-trioxo-3,5-bis[2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethoxycarbonylamino]ethyl prop-2-enoate (CID 58984201) is 2-[2-[2,4,6-trioxo-3,5-bis[2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethoxycarbonylamino]ethyl prop-2-enoate.

What is the SMILES notation for 2-[2-[2,4,6-trioxo-3,5-bis[2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethoxycarbonylamino]ethyl prop-2-enoate?

The canonical SMILES for 2-[2-[2,4,6-trioxo-3,5-bis[2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethoxycarbonylamino]ethyl prop-2-enoate is C=CC(=O)OCCNC(=O)OCCn1c(=O)n(CCOC(=O)NCCOC(=O)C=C)c(=O)n(CCOC(=O)NCCOC(=O)C=C)c1=O.

What is the InChIKey of 2-[2-[2,4,6-trioxo-3,5-bis[2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethoxycarbonylamino]ethyl prop-2-enoate?

The InChIKey is UPMPOFHNHLNPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O15/c1-4-19(34)43-13-7-28-22(37)46-16-10-31-25(40)32(11-17-47-23(38)29-8-14-44-20(35)5-2)27(42)33(26(31)41)12-18-48-24(39)30-9-15-45-21(36)6-3/h4-6H,1-3,7-18H2,(H,28,37)(H,29,38)(H,30,39).

What are the key properties of 2-[2-[2,4,6-trioxo-3,5-bis[2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethoxycarbonylamino]ethyl prop-2-enoate?

2-[2-[2,4,6-trioxo-3,5-bis[2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethoxycarbonylamino]ethyl prop-2-enoate has a molecular weight of 684.61 g/mol, XLogP of -2.46, 21 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2,4,6-trioxo-3,5-bis[2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethoxycarbonylamino]ethyl prop-2-enoate is sourced from PubChem (CID 58984201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).