2-[[1,3,3-trimethyl-5-[[1-[2-[[3,3,5-trimethyl-5-[[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]methyl]cyclohexyl]methylcarbamoyloxy]propoxy]propan-2-yloxycarbonylamino]methyl]cyclohexyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate

C44H74N4O13 — CID 58480173

About 2-[[1,3,3-trimethyl-5-[[1-[2-[[3,3,5-trimethyl-5-[[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]methyl]cyclohexyl]methylcarbamoyloxy]propoxy]propan-2-yloxycarbonylamino]methyl]cyclohexyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate

2-[[1,3,3-trimethyl-5-[[1-[2-[[3,3,5-trimethyl-5-[[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]methyl]cyclohexyl]methylcarbamoyloxy]propoxy]propan-2-yloxycarbonylamino]methyl]cyclohexyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate (PubChem CID 58480173) has the molecular formula C44H74N4O13 and a molecular weight of 867.09 g/mol. Its IUPAC name is 2-[[1,3,3-trimethyl-5-[[1-[2-[[3,3,5-trimethyl-5-[[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]methyl]cyclohexyl]methylcarbamoyloxy]propoxy]propan-2-yloxycarbonylamino]methyl]cyclohexyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 2-[[1,3,3-trimethyl-5-[[1-[2-[[3,3,5-trimethyl-5-[[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]methyl]cyclohexyl]methylcarbamoyloxy]propoxy]propan-2-yloxycarbonylamino]methyl]cyclohexyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate
• PubChem CID: 58480173
• Molecular Formula: C44H74N4O13
• Molecular Weight: 867.09 g/mol
• Exact Mass: 866.53
• IUPAC Name: 2-[[1,3,3-trimethyl-5-[[1-[2-[[3,3,5-trimethyl-5-[[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]methyl]cyclohexyl]methylcarbamoyloxy]propoxy]propan-2-yloxycarbonylamino]methyl]cyclohexyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCOC(=O)NCC1(C)CC(CNC(=O)OC(C)COCC(C)OC(=O)NCC2CC(C)(C)CC(C)(CNC(=O)OCCOC(=O)C(=C)C)C2)CC(C)(C)C1
• InChI: InChI=1S/C44H74N4O13/c1-29(2)35(49)56-13-15-58-37(51)47-27-43(11)19-33(17-41(7,8)25-43)21-45-39(53)60-31(5)23-55-24-32(6)61-40(54)46-22-34-18-42(9,10)26-44(12,20-34)28-48-38(52)59-16-14-57-36(50)30(3)4/h31-34H,1,3,13-28H2,2,4-12H3,(H,45,53)(H,46,54)(H,47,51)(H,48,52)
• InChIKey: NLQYXYVBPZYJDQ-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 215.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	867.09
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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-[[1,3,3-trimethyl-5-[[1-[2-[[3,3,5-trimethyl-5-[[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]methyl]cyclohexyl]methylcarbamoyloxy]propoxy]propan-2-yloxycarbonylamino]methyl]cyclohexyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate?

The IUPAC name of 2-[[1,3,3-trimethyl-5-[[1-[2-[[3,3,5-trimethyl-5-[[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]methyl]cyclohexyl]methylcarbamoyloxy]propoxy]propan-2-yloxycarbonylamino]methyl]cyclohexyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate (CID 58480173) is 2-[[1,3,3-trimethyl-5-[[1-[2-[[3,3,5-trimethyl-5-[[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]methyl]cyclohexyl]methylcarbamoyloxy]propoxy]propan-2-yloxycarbonylamino]methyl]cyclohexyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate.

What is the SMILES notation for 2-[[1,3,3-trimethyl-5-[[1-[2-[[3,3,5-trimethyl-5-[[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]methyl]cyclohexyl]methylcarbamoyloxy]propoxy]propan-2-yloxycarbonylamino]methyl]cyclohexyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate?

The canonical SMILES for 2-[[1,3,3-trimethyl-5-[[1-[2-[[3,3,5-trimethyl-5-[[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]methyl]cyclohexyl]methylcarbamoyloxy]propoxy]propan-2-yloxycarbonylamino]methyl]cyclohexyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOC(=O)NCC1(C)CC(CNC(=O)OC(C)COCC(C)OC(=O)NCC2CC(C)(C)CC(C)(CNC(=O)OCCOC(=O)C(=C)C)C2)CC(C)(C)C1.

What is the InChIKey of 2-[[1,3,3-trimethyl-5-[[1-[2-[[3,3,5-trimethyl-5-[[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]methyl]cyclohexyl]methylcarbamoyloxy]propoxy]propan-2-yloxycarbonylamino]methyl]cyclohexyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate?

The InChIKey is NLQYXYVBPZYJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H74N4O13/c1-29(2)35(49)56-13-15-58-37(51)47-27-43(11)19-33(17-41(7,8)25-43)21-45-39(53)60-31(5)23-55-24-32(6)61-40(54)46-22-34-18-42(9,10)26-44(12,20-34)28-48-38(52)59-16-14-57-36(50)30(3)4/h31-34H,1,3,13-28H2,2,4-12H3,(H,45,53)(H,46,54)(H,47,51)(H,48,52).

What are the key properties of 2-[[1,3,3-trimethyl-5-[[1-[2-[[3,3,5-trimethyl-5-[[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]methyl]cyclohexyl]methylcarbamoyloxy]propoxy]propan-2-yloxycarbonylamino]methyl]cyclohexyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate?

2-[[1,3,3-trimethyl-5-[[1-[2-[[3,3,5-trimethyl-5-[[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]methyl]cyclohexyl]methylcarbamoyloxy]propoxy]propan-2-yloxycarbonylamino]methyl]cyclohexyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate has a molecular weight of 867.09 g/mol, XLogP of 6.59, 22 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1,3,3-trimethyl-5-[[1-[2-[[3,3,5-trimethyl-5-[[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]methyl]cyclohexyl]methylcarbamoyloxy]propoxy]propan-2-yloxycarbonylamino]methyl]cyclohexyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 58480173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).