[2-[9-[3-[3-ethyl-5-[3-[6-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]hexylsulfanyl]propyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propylsulfanyl]nonoxycarbonylamino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate

C48H75N5O15S2 — CID 167138502

About [2-[9-[3-[3-ethyl-5-[3-[6-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]hexylsulfanyl]propyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propylsulfanyl]nonoxycarbonylamino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate

[2-[9-[3-[3-ethyl-5-[3-[6-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]hexylsulfanyl]propyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propylsulfanyl]nonoxycarbonylamino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate (PubChem CID 167138502) has the molecular formula C48H75N5O15S2 and a molecular weight of 1026.28 g/mol. Its IUPAC name is [2-[9-[3-[3-ethyl-5-[3-[6-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]hexylsulfanyl]propyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propylsulfanyl]nonoxycarbonylamino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate.

Molecular Properties

• Compound Name: [2-[9-[3-[3-ethyl-5-[3-[6-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]hexylsulfanyl]propyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propylsulfanyl]nonoxycarbonylamino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate
• PubChem CID: 167138502
• Molecular Formula: C48H75N5O15S2
• Molecular Weight: 1026.28 g/mol
• Exact Mass: 1025.47
• IUPAC Name: [2-[9-[3-[3-ethyl-5-[3-[6-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]hexylsulfanyl]propyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propylsulfanyl]nonoxycarbonylamino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate
• SMILES: C=CC(=O)OCC(C)(COC(=O)C=C)NC(=O)OCCCCCCCCCSCCCn1c(=O)n(CC)c(=O)n(CCCSCCCCCCOC(=O)NC(C)(COC(=O)C=C)COC(=O)C=C)c1=O
• InChI: InChI=1S/C48H75N5O15S2/c1-8-38(54)65-34-47(6,35-66-39(55)9-2)49-42(58)63-28-20-16-14-13-15-18-22-30-69-32-24-26-52-44(60)51(12-5)45(61)53(46(52)62)27-25-33-70-31-23-19-17-21-29-64-43(59)50-48(7,36-67-40(56)10-3)37-68-41(57)11-4/h8-11H,1-4,12-37H2,5-7H3,(H,49,58)(H,50,59)
• InChIKey: RHRCSZFKVVMJIR-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 247.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 40
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1026.28
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

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-[9-[3-[3-ethyl-5-[3-[6-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]hexylsulfanyl]propyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propylsulfanyl]nonoxycarbonylamino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate?

The IUPAC name of [2-[9-[3-[3-ethyl-5-[3-[6-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]hexylsulfanyl]propyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propylsulfanyl]nonoxycarbonylamino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate (CID 167138502) is [2-[9-[3-[3-ethyl-5-[3-[6-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]hexylsulfanyl]propyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propylsulfanyl]nonoxycarbonylamino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate.

What is the SMILES notation for [2-[9-[3-[3-ethyl-5-[3-[6-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]hexylsulfanyl]propyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propylsulfanyl]nonoxycarbonylamino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate?

The canonical SMILES for [2-[9-[3-[3-ethyl-5-[3-[6-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]hexylsulfanyl]propyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propylsulfanyl]nonoxycarbonylamino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate is C=CC(=O)OCC(C)(COC(=O)C=C)NC(=O)OCCCCCCCCCSCCCn1c(=O)n(CC)c(=O)n(CCCSCCCCCCOC(=O)NC(C)(COC(=O)C=C)COC(=O)C=C)c1=O.

What is the InChIKey of [2-[9-[3-[3-ethyl-5-[3-[6-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]hexylsulfanyl]propyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propylsulfanyl]nonoxycarbonylamino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate?

The InChIKey is RHRCSZFKVVMJIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H75N5O15S2/c1-8-38(54)65-34-47(6,35-66-39(55)9-2)49-42(58)63-28-20-16-14-13-15-18-22-30-69-32-24-26-52-44(60)51(12-5)45(61)53(46(52)62)27-25-33-70-31-23-19-17-21-29-64-43(59)50-48(7,36-67-40(56)10-3)37-68-41(57)11-4/h8-11H,1-4,12-37H2,5-7H3,(H,49,58)(H,50,59).

What are the key properties of [2-[9-[3-[3-ethyl-5-[3-[6-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]hexylsulfanyl]propyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propylsulfanyl]nonoxycarbonylamino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate?

[2-[9-[3-[3-ethyl-5-[3-[6-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]hexylsulfanyl]propyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propylsulfanyl]nonoxycarbonylamino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate has a molecular weight of 1026.28 g/mol, XLogP of 5.62, 40 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[9-[3-[3-ethyl-5-[3-[6-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]hexylsulfanyl]propyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propylsulfanyl]nonoxycarbonylamino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate is sourced from PubChem (CID 167138502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).