[4-[3-[[3-[[4-(5-iodo-2-methylpentan-2-yl)oxy-2,3-dimethylbutan-2-yl]oxycarbonylamino]-3,5,5-trimethylcyclohexyl]carbamoyloxymethyl]-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butoxy]-3-prop-2-enoyloxy-2-(prop-2-ynoyloxymethyl)butyl] prop-2-enoate

C49H73IN2O16 — CID 170064016

About [4-[3-[[3-[[4-(5-iodo-2-methylpentan-2-yl)oxy-2,3-dimethylbutan-2-yl]oxycarbonylamino]-3,5,5-trimethylcyclohexyl]carbamoyloxymethyl]-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butoxy]-3-prop-2-enoyloxy-2-(prop-2-ynoyloxymethyl)butyl] prop-2-enoate

[4-[3-[[3-[[4-(5-iodo-2-methylpentan-2-yl)oxy-2,3-dimethylbutan-2-yl]oxycarbonylamino]-3,5,5-trimethylcyclohexyl]carbamoyloxymethyl]-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butoxy]-3-prop-2-enoyloxy-2-(prop-2-ynoyloxymethyl)butyl] prop-2-enoate (PubChem CID 170064016) has the molecular formula C49H73IN2O16 and a molecular weight of 1073.02 g/mol. Its IUPAC name is [4-[3-[[3-[[4-(5-iodo-2-methylpentan-2-yl)oxy-2,3-dimethylbutan-2-yl]oxycarbonylamino]-3,5,5-trimethylcyclohexyl]carbamoyloxymethyl]-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butoxy]-3-prop-2-enoyloxy-2-(prop-2-ynoyloxymethyl)butyl] prop-2-enoate.

Molecular Properties

• Compound Name: [4-[3-[[3-[[4-(5-iodo-2-methylpentan-2-yl)oxy-2,3-dimethylbutan-2-yl]oxycarbonylamino]-3,5,5-trimethylcyclohexyl]carbamoyloxymethyl]-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butoxy]-3-prop-2-enoyloxy-2-(prop-2-ynoyloxymethyl)butyl] prop-2-enoate
• PubChem CID: 170064016
• Molecular Formula: C49H73IN2O16
• Molecular Weight: 1073.02 g/mol
• Exact Mass: 1072.40
• IUPAC Name: [4-[3-[[3-[[4-(5-iodo-2-methylpentan-2-yl)oxy-2,3-dimethylbutan-2-yl]oxycarbonylamino]-3,5,5-trimethylcyclohexyl]carbamoyloxymethyl]-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butoxy]-3-prop-2-enoyloxy-2-(prop-2-ynoyloxymethyl)butyl] prop-2-enoate
• SMILES: C#CC(=O)OCC(COC(=O)C=C)C(COCCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)NC1CC(C)(C)CC(C)(NC(=O)OC(C)(C)C(C)COC(C)(C)CCCI)C1)OC(=O)C=C
• InChI: InChI=1S/C49H73IN2O16/c1-14-38(53)61-27-35(28-62-39(54)15-2)37(67-42(57)18-5)29-60-23-21-49(31-63-40(55)16-3,32-64-41(56)17-4)33-65-43(58)51-36-24-45(7,8)30-48(13,25-36)52-44(59)68-47(11,12)34(6)26-66-46(9,10)20-19-22-50/h1,15-18,34-37H,2-5,19-33H2,6-13H3,(H,51,58)(H,52,59)
• InChIKey: WNZFMLYZDDOPKE-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 226.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 31
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1073.02
LogP ≤ 5	6.67
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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[3-[[3-[[4-(5-iodo-2-methylpentan-2-yl)oxy-2,3-dimethylbutan-2-yl]oxycarbonylamino]-3,5,5-trimethylcyclohexyl]carbamoyloxymethyl]-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butoxy]-3-prop-2-enoyloxy-2-(prop-2-ynoyloxymethyl)butyl] prop-2-enoate?

The IUPAC name of [4-[3-[[3-[[4-(5-iodo-2-methylpentan-2-yl)oxy-2,3-dimethylbutan-2-yl]oxycarbonylamino]-3,5,5-trimethylcyclohexyl]carbamoyloxymethyl]-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butoxy]-3-prop-2-enoyloxy-2-(prop-2-ynoyloxymethyl)butyl] prop-2-enoate (CID 170064016) is [4-[3-[[3-[[4-(5-iodo-2-methylpentan-2-yl)oxy-2,3-dimethylbutan-2-yl]oxycarbonylamino]-3,5,5-trimethylcyclohexyl]carbamoyloxymethyl]-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butoxy]-3-prop-2-enoyloxy-2-(prop-2-ynoyloxymethyl)butyl] prop-2-enoate.

What is the SMILES notation for [4-[3-[[3-[[4-(5-iodo-2-methylpentan-2-yl)oxy-2,3-dimethylbutan-2-yl]oxycarbonylamino]-3,5,5-trimethylcyclohexyl]carbamoyloxymethyl]-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butoxy]-3-prop-2-enoyloxy-2-(prop-2-ynoyloxymethyl)butyl] prop-2-enoate?

The canonical SMILES for [4-[3-[[3-[[4-(5-iodo-2-methylpentan-2-yl)oxy-2,3-dimethylbutan-2-yl]oxycarbonylamino]-3,5,5-trimethylcyclohexyl]carbamoyloxymethyl]-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butoxy]-3-prop-2-enoyloxy-2-(prop-2-ynoyloxymethyl)butyl] prop-2-enoate is C#CC(=O)OCC(COC(=O)C=C)C(COCCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)NC1CC(C)(C)CC(C)(NC(=O)OC(C)(C)C(C)COC(C)(C)CCCI)C1)OC(=O)C=C.

What is the InChIKey of [4-[3-[[3-[[4-(5-iodo-2-methylpentan-2-yl)oxy-2,3-dimethylbutan-2-yl]oxycarbonylamino]-3,5,5-trimethylcyclohexyl]carbamoyloxymethyl]-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butoxy]-3-prop-2-enoyloxy-2-(prop-2-ynoyloxymethyl)butyl] prop-2-enoate?

The InChIKey is WNZFMLYZDDOPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H73IN2O16/c1-14-38(53)61-27-35(28-62-39(54)15-2)37(67-42(57)18-5)29-60-23-21-49(31-63-40(55)16-3,32-64-41(56)17-4)33-65-43(58)51-36-24-45(7,8)30-48(13,25-36)52-44(59)68-47(11,12)34(6)26-66-46(9,10)20-19-22-50/h1,15-18,34-37H,2-5,19-33H2,6-13H3,(H,51,58)(H,52,59).

What are the key properties of [4-[3-[[3-[[4-(5-iodo-2-methylpentan-2-yl)oxy-2,3-dimethylbutan-2-yl]oxycarbonylamino]-3,5,5-trimethylcyclohexyl]carbamoyloxymethyl]-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butoxy]-3-prop-2-enoyloxy-2-(prop-2-ynoyloxymethyl)butyl] prop-2-enoate?

[4-[3-[[3-[[4-(5-iodo-2-methylpentan-2-yl)oxy-2,3-dimethylbutan-2-yl]oxycarbonylamino]-3,5,5-trimethylcyclohexyl]carbamoyloxymethyl]-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butoxy]-3-prop-2-enoyloxy-2-(prop-2-ynoyloxymethyl)butyl] prop-2-enoate has a molecular weight of 1073.02 g/mol, XLogP of 6.67, 31 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[[3-[[4-(5-iodo-2-methylpentan-2-yl)oxy-2,3-dimethylbutan-2-yl]oxycarbonylamino]-3,5,5-trimethylcyclohexyl]carbamoyloxymethyl]-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butoxy]-3-prop-2-enoyloxy-2-(prop-2-ynoyloxymethyl)butyl] prop-2-enoate is sourced from PubChem (CID 170064016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).