2-(benzylcarbamoyloxy)ethyl 2-[3-[(methoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]acetate;2-[[5-(2-methoxy-2-oxoethyl)-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]ethyl 3-phenylpropanoate

C49H73N3O12 — CID 158950894

About 2-(benzylcarbamoyloxy)ethyl 2-[3-[(methoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]acetate;2-[[5-(2-methoxy-2-oxoethyl)-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]ethyl 3-phenylpropanoate

2-(benzylcarbamoyloxy)ethyl 2-[3-[(methoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]acetate;2-[[5-(2-methoxy-2-oxoethyl)-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]ethyl 3-phenylpropanoate (PubChem CID 158950894) has the molecular formula C49H73N3O12 and a molecular weight of 896.13 g/mol. Its IUPAC name is 2-(benzylcarbamoyloxy)ethyl 2-[3-[(methoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]acetate;2-[[5-(2-methoxy-2-oxoethyl)-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]ethyl 3-phenylpropanoate.

Molecular Properties

• Compound Name: 2-(benzylcarbamoyloxy)ethyl 2-[3-[(methoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]acetate;2-[[5-(2-methoxy-2-oxoethyl)-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]ethyl 3-phenylpropanoate
• PubChem CID: 158950894
• Molecular Formula: C49H73N3O12
• Molecular Weight: 896.13 g/mol
• Exact Mass: 895.52
• IUPAC Name: 2-(benzylcarbamoyloxy)ethyl 2-[3-[(methoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]acetate;2-[[5-(2-methoxy-2-oxoethyl)-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]ethyl 3-phenylpropanoate
• SMILES: COC(=O)CC1CC(C)(C)CC(C)(CNC(=O)OCCOC(=O)CCc2ccccc2)C1.COC(=O)NCC1(C)CC(CC(=O)OCCOC(=O)NCc2ccccc2)CC(C)(C)C1
• InChI: InChI=1S/C25H37NO6.C24H36N2O6/c1-24(2)15-20(14-22(28)30-4)16-25(3,17-24)18-26-23(29)32-13-12-31-21(27)11-10-19-8-6-5-7-9-19;1-23(2)13-19(14-24(3,16-23)17-26-21(28)30-4)12-20(27)31-10-11-32-22(29)25-15-18-8-6-5-7-9-18/h5-9,20H,10-18H2,1-4H3,(H,26,29);5-9,19H,10-17H2,1-4H3,(H,25,29)(H,26,28)
• InChIKey: JLKJXUIHZVBTHE-UHFFFAOYSA-N
• XLogP: 8.32
• TPSA: 193.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	896.13
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(benzylcarbamoyloxy)ethyl 2-[3-[(methoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]acetate;2-[[5-(2-methoxy-2-oxoethyl)-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]ethyl 3-phenylpropanoate?

The IUPAC name of 2-(benzylcarbamoyloxy)ethyl 2-[3-[(methoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]acetate;2-[[5-(2-methoxy-2-oxoethyl)-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]ethyl 3-phenylpropanoate (CID 158950894) is 2-(benzylcarbamoyloxy)ethyl 2-[3-[(methoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]acetate;2-[[5-(2-methoxy-2-oxoethyl)-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]ethyl 3-phenylpropanoate.

What is the SMILES notation for 2-(benzylcarbamoyloxy)ethyl 2-[3-[(methoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]acetate;2-[[5-(2-methoxy-2-oxoethyl)-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]ethyl 3-phenylpropanoate?

The canonical SMILES for 2-(benzylcarbamoyloxy)ethyl 2-[3-[(methoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]acetate;2-[[5-(2-methoxy-2-oxoethyl)-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]ethyl 3-phenylpropanoate is COC(=O)CC1CC(C)(C)CC(C)(CNC(=O)OCCOC(=O)CCc2ccccc2)C1.COC(=O)NCC1(C)CC(CC(=O)OCCOC(=O)NCc2ccccc2)CC(C)(C)C1.

What is the InChIKey of 2-(benzylcarbamoyloxy)ethyl 2-[3-[(methoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]acetate;2-[[5-(2-methoxy-2-oxoethyl)-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]ethyl 3-phenylpropanoate?

The InChIKey is JLKJXUIHZVBTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37NO6.C24H36N2O6/c1-24(2)15-20(14-22(28)30-4)16-25(3,17-24)18-26-23(29)32-13-12-31-21(27)11-10-19-8-6-5-7-9-19;1-23(2)13-19(14-24(3,16-23)17-26-21(28)30-4)12-20(27)31-10-11-32-22(29)25-15-18-8-6-5-7-9-18/h5-9,20H,10-18H2,1-4H3,(H,26,29);5-9,19H,10-17H2,1-4H3,(H,25,29)(H,26,28).

What are the key properties of 2-(benzylcarbamoyloxy)ethyl 2-[3-[(methoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]acetate;2-[[5-(2-methoxy-2-oxoethyl)-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]ethyl 3-phenylpropanoate?

2-(benzylcarbamoyloxy)ethyl 2-[3-[(methoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]acetate;2-[[5-(2-methoxy-2-oxoethyl)-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]ethyl 3-phenylpropanoate has a molecular weight of 896.13 g/mol, XLogP of 8.32, 19 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(benzylcarbamoyloxy)ethyl 2-[3-[(methoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]acetate;2-[[5-(2-methoxy-2-oxoethyl)-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]ethyl 3-phenylpropanoate is sourced from PubChem (CID 158950894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).