2-prop-2-enoyloxyethyl 8-[3-[6-(ethoxycarbonylamino)hexyl]-2,4,6-trioxo-5-[6-(2-prop-2-enoyloxyethoxycarbonylamino)hexyl]-1,3,5-triazinan-1-yl]octanoate

C37H59N5O13 — CID 58291285

About 2-prop-2-enoyloxyethyl 8-[3-[6-(ethoxycarbonylamino)hexyl]-2,4,6-trioxo-5-[6-(2-prop-2-enoyloxyethoxycarbonylamino)hexyl]-1,3,5-triazinan-1-yl]octanoate

2-prop-2-enoyloxyethyl 8-[3-[6-(ethoxycarbonylamino)hexyl]-2,4,6-trioxo-5-[6-(2-prop-2-enoyloxyethoxycarbonylamino)hexyl]-1,3,5-triazinan-1-yl]octanoate (PubChem CID 58291285) has the molecular formula C37H59N5O13 and a molecular weight of 781.90 g/mol. Its IUPAC name is 2-prop-2-enoyloxyethyl 8-[3-[6-(ethoxycarbonylamino)hexyl]-2,4,6-trioxo-5-[6-(2-prop-2-enoyloxyethoxycarbonylamino)hexyl]-1,3,5-triazinan-1-yl]octanoate.

Molecular Properties

• Compound Name: 2-prop-2-enoyloxyethyl 8-[3-[6-(ethoxycarbonylamino)hexyl]-2,4,6-trioxo-5-[6-(2-prop-2-enoyloxyethoxycarbonylamino)hexyl]-1,3,5-triazinan-1-yl]octanoate
• PubChem CID: 58291285
• Molecular Formula: C37H59N5O13
• Molecular Weight: 781.90 g/mol
• Exact Mass: 781.41
• IUPAC Name: 2-prop-2-enoyloxyethyl 8-[3-[6-(ethoxycarbonylamino)hexyl]-2,4,6-trioxo-5-[6-(2-prop-2-enoyloxyethoxycarbonylamino)hexyl]-1,3,5-triazinan-1-yl]octanoate
• SMILES: C=CC(=O)OCCOC(=O)CCCCCCCn1c(=O)n(CCCCCCNC(=O)OCC)c(=O)n(CCCCCCNC(=O)OCCOC(=O)C=C)c1=O
• InChI: InChI=1S/C37H59N5O13/c1-4-30(43)52-26-27-54-32(45)20-14-8-7-11-17-23-40-35(48)41(24-18-12-9-15-21-38-33(46)51-6-3)37(50)42(36(40)49)25-19-13-10-16-22-39-34(47)55-29-28-53-31(44)5-2/h4-5H,1-2,6-29H2,3H3,(H,38,46)(H,39,47)
• InChIKey: REZWWOZWZBYKQL-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 221.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 31
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.90
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	2
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-prop-2-enoyloxyethyl 8-[3-[6-(ethoxycarbonylamino)hexyl]-2,4,6-trioxo-5-[6-(2-prop-2-enoyloxyethoxycarbonylamino)hexyl]-1,3,5-triazinan-1-yl]octanoate?

The IUPAC name of 2-prop-2-enoyloxyethyl 8-[3-[6-(ethoxycarbonylamino)hexyl]-2,4,6-trioxo-5-[6-(2-prop-2-enoyloxyethoxycarbonylamino)hexyl]-1,3,5-triazinan-1-yl]octanoate (CID 58291285) is 2-prop-2-enoyloxyethyl 8-[3-[6-(ethoxycarbonylamino)hexyl]-2,4,6-trioxo-5-[6-(2-prop-2-enoyloxyethoxycarbonylamino)hexyl]-1,3,5-triazinan-1-yl]octanoate.

What is the SMILES notation for 2-prop-2-enoyloxyethyl 8-[3-[6-(ethoxycarbonylamino)hexyl]-2,4,6-trioxo-5-[6-(2-prop-2-enoyloxyethoxycarbonylamino)hexyl]-1,3,5-triazinan-1-yl]octanoate?

The canonical SMILES for 2-prop-2-enoyloxyethyl 8-[3-[6-(ethoxycarbonylamino)hexyl]-2,4,6-trioxo-5-[6-(2-prop-2-enoyloxyethoxycarbonylamino)hexyl]-1,3,5-triazinan-1-yl]octanoate is C=CC(=O)OCCOC(=O)CCCCCCCn1c(=O)n(CCCCCCNC(=O)OCC)c(=O)n(CCCCCCNC(=O)OCCOC(=O)C=C)c1=O.

What is the InChIKey of 2-prop-2-enoyloxyethyl 8-[3-[6-(ethoxycarbonylamino)hexyl]-2,4,6-trioxo-5-[6-(2-prop-2-enoyloxyethoxycarbonylamino)hexyl]-1,3,5-triazinan-1-yl]octanoate?

The InChIKey is REZWWOZWZBYKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H59N5O13/c1-4-30(43)52-26-27-54-32(45)20-14-8-7-11-17-23-40-35(48)41(24-18-12-9-15-21-38-33(46)51-6-3)37(50)42(36(40)49)25-19-13-10-16-22-39-34(47)55-29-28-53-31(44)5-2/h4-5H,1-2,6-29H2,3H3,(H,38,46)(H,39,47).

What are the key properties of 2-prop-2-enoyloxyethyl 8-[3-[6-(ethoxycarbonylamino)hexyl]-2,4,6-trioxo-5-[6-(2-prop-2-enoyloxyethoxycarbonylamino)hexyl]-1,3,5-triazinan-1-yl]octanoate?

2-prop-2-enoyloxyethyl 8-[3-[6-(ethoxycarbonylamino)hexyl]-2,4,6-trioxo-5-[6-(2-prop-2-enoyloxyethoxycarbonylamino)hexyl]-1,3,5-triazinan-1-yl]octanoate has a molecular weight of 781.90 g/mol, XLogP of 3.11, 31 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-prop-2-enoyloxyethyl 8-[3-[6-(ethoxycarbonylamino)hexyl]-2,4,6-trioxo-5-[6-(2-prop-2-enoyloxyethoxycarbonylamino)hexyl]-1,3,5-triazinan-1-yl]octanoate is sourced from PubChem (CID 58291285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).