2-[[6-[3-[6-(ethoxycarbonylamino)hexyl]-5-[6-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylamino]methoxy]ethyl 2-methylprop-2-enoate

C38H64N6O12 — CID 161339598

About 2-[[6-[3-[6-(ethoxycarbonylamino)hexyl]-5-[6-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylamino]methoxy]ethyl 2-methylprop-2-enoate

2-[[6-[3-[6-(ethoxycarbonylamino)hexyl]-5-[6-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylamino]methoxy]ethyl 2-methylprop-2-enoate (PubChem CID 161339598) has the molecular formula C38H64N6O12 and a molecular weight of 796.96 g/mol. Its IUPAC name is 2-[[6-[3-[6-(ethoxycarbonylamino)hexyl]-5-[6-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylamino]methoxy]ethyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 2-[[6-[3-[6-(ethoxycarbonylamino)hexyl]-5-[6-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylamino]methoxy]ethyl 2-methylprop-2-enoate
• PubChem CID: 161339598
• Molecular Formula: C38H64N6O12
• Molecular Weight: 796.96 g/mol
• Exact Mass: 796.46
• IUPAC Name: 2-[[6-[3-[6-(ethoxycarbonylamino)hexyl]-5-[6-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylamino]methoxy]ethyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCOCNCCCCCCn1c(=O)n(CCCCCCNC(=O)OCC)c(=O)n(CCCCCCNC(=O)OCCOC(=O)C(=C)C)c1=O
• InChI: InChI=1S/C38H64N6O12/c1-6-53-34(47)40-20-14-8-11-17-23-43-36(49)42(22-16-10-7-13-19-39-29-52-25-26-54-32(45)30(2)3)37(50)44(38(43)51)24-18-12-9-15-21-41-35(48)56-28-27-55-33(46)31(4)5/h39H,2,4,6-29H2,1,3,5H3,(H,40,47)(H,41,48)
• InChIKey: VMMJZBBGYKQTQA-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 216.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 32
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.96
LogP ≤ 5	3.13
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[3-[6-(ethoxycarbonylamino)hexyl]-5-[6-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylamino]methoxy]ethyl 2-methylprop-2-enoate?

The IUPAC name of 2-[[6-[3-[6-(ethoxycarbonylamino)hexyl]-5-[6-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylamino]methoxy]ethyl 2-methylprop-2-enoate (CID 161339598) is 2-[[6-[3-[6-(ethoxycarbonylamino)hexyl]-5-[6-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylamino]methoxy]ethyl 2-methylprop-2-enoate.

What is the SMILES notation for 2-[[6-[3-[6-(ethoxycarbonylamino)hexyl]-5-[6-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylamino]methoxy]ethyl 2-methylprop-2-enoate?

The canonical SMILES for 2-[[6-[3-[6-(ethoxycarbonylamino)hexyl]-5-[6-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylamino]methoxy]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOCNCCCCCCn1c(=O)n(CCCCCCNC(=O)OCC)c(=O)n(CCCCCCNC(=O)OCCOC(=O)C(=C)C)c1=O.

What is the InChIKey of 2-[[6-[3-[6-(ethoxycarbonylamino)hexyl]-5-[6-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylamino]methoxy]ethyl 2-methylprop-2-enoate?

The InChIKey is VMMJZBBGYKQTQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H64N6O12/c1-6-53-34(47)40-20-14-8-11-17-23-43-36(49)42(22-16-10-7-13-19-39-29-52-25-26-54-32(45)30(2)3)37(50)44(38(43)51)24-18-12-9-15-21-41-35(48)56-28-27-55-33(46)31(4)5/h39H,2,4,6-29H2,1,3,5H3,(H,40,47)(H,41,48).

What are the key properties of 2-[[6-[3-[6-(ethoxycarbonylamino)hexyl]-5-[6-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylamino]methoxy]ethyl 2-methylprop-2-enoate?

2-[[6-[3-[6-(ethoxycarbonylamino)hexyl]-5-[6-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylamino]methoxy]ethyl 2-methylprop-2-enoate has a molecular weight of 796.96 g/mol, XLogP of 3.13, 32 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[3-[6-(ethoxycarbonylamino)hexyl]-5-[6-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylamino]methoxy]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 161339598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).