2-[6-[3-[6-(ethoxycarbonylamino)hexyl]-2,4,6-trioxo-5-[6-(2-prop-2-enoyloxyethoxycarbonylamino)hexyl]-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]ethyl prop-2-enoate

C36H58N6O13 — CID 20801395

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

2-[6-[3-[6-(ethoxycarbonylamino)hexyl]-2,4,6-trioxo-5-[6-(2-prop-2-enoyloxyethoxycarbonylamino)hexyl]-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]ethyl prop-2-enoate (PubChem CID 20801395) has the molecular formula C36H58N6O13 and a molecular weight of 782.89 g/mol. Its IUPAC name is 2-[6-[3-[6-(ethoxycarbonylamino)hexyl]-2,4,6-trioxo-5-[6-(2-prop-2-enoyloxyethoxycarbonylamino)hexyl]-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]ethyl prop-2-enoate.

Molecular Properties

• Compound Name: 2-[6-[3-[6-(ethoxycarbonylamino)hexyl]-2,4,6-trioxo-5-[6-(2-prop-2-enoyloxyethoxycarbonylamino)hexyl]-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]ethyl prop-2-enoate
• PubChem CID: 20801395
• Molecular Formula: C36H58N6O13
• Molecular Weight: 782.89 g/mol
• Exact Mass: 782.41
• IUPAC Name: 2-[6-[3-[6-(ethoxycarbonylamino)hexyl]-2,4,6-trioxo-5-[6-(2-prop-2-enoyloxyethoxycarbonylamino)hexyl]-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]ethyl prop-2-enoate
• SMILES: C=CC(=O)OCCOC(=O)NCCCCCCn1c(=O)n(CCCCCCNC(=O)OCC)c(=O)n(CCCCCCNC(=O)OCCOC(=O)C=C)c1=O
• InChI: InChI=1S/C36H58N6O13/c1-4-29(43)52-25-27-54-32(46)38-20-14-8-11-17-23-41-34(48)40(22-16-10-7-13-19-37-31(45)51-6-3)35(49)42(36(41)50)24-18-12-9-15-21-39-33(47)55-28-26-53-30(44)5-2/h4-5H,1-2,6-28H2,3H3,(H,37,45)(H,38,46)(H,39,47)
• InChIKey: WERABBQRJNGOGP-UHFFFAOYSA-N
• XLogP: 2.51
• TPSA: 233.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 30
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.89
LogP ≤ 5	2.51
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-[3-[6-(ethoxycarbonylamino)hexyl]-2,4,6-trioxo-5-[6-(2-prop-2-enoyloxyethoxycarbonylamino)hexyl]-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]ethyl prop-2-enoate?

The IUPAC name of 2-[6-[3-[6-(ethoxycarbonylamino)hexyl]-2,4,6-trioxo-5-[6-(2-prop-2-enoyloxyethoxycarbonylamino)hexyl]-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]ethyl prop-2-enoate (CID 20801395) is 2-[6-[3-[6-(ethoxycarbonylamino)hexyl]-2,4,6-trioxo-5-[6-(2-prop-2-enoyloxyethoxycarbonylamino)hexyl]-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]ethyl prop-2-enoate.

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

The canonical SMILES for 2-[6-[3-[6-(ethoxycarbonylamino)hexyl]-2,4,6-trioxo-5-[6-(2-prop-2-enoyloxyethoxycarbonylamino)hexyl]-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]ethyl prop-2-enoate is C=CC(=O)OCCOC(=O)NCCCCCCn1c(=O)n(CCCCCCNC(=O)OCC)c(=O)n(CCCCCCNC(=O)OCCOC(=O)C=C)c1=O.

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

The InChIKey is WERABBQRJNGOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H58N6O13/c1-4-29(43)52-25-27-54-32(46)38-20-14-8-11-17-23-41-34(48)40(22-16-10-7-13-19-37-31(45)51-6-3)35(49)42(36(41)50)24-18-12-9-15-21-39-33(47)55-28-26-53-30(44)5-2/h4-5H,1-2,6-28H2,3H3,(H,37,45)(H,38,46)(H,39,47).

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

2-[6-[3-[6-(ethoxycarbonylamino)hexyl]-2,4,6-trioxo-5-[6-(2-prop-2-enoyloxyethoxycarbonylamino)hexyl]-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]ethyl prop-2-enoate has a molecular weight of 782.89 g/mol, XLogP of 2.51, 30 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]-2,4,6-trioxo-5-[6-(2-prop-2-enoyloxyethoxycarbonylamino)hexyl]-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]ethyl prop-2-enoate is sourced from PubChem (CID 20801395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).