[2-[[2-[[3-[[4-(5-iodo-2-methylpentan-2-yl)oxy-2,3-dimethylbutan-2-yl]oxycarbonylamino]-3,5,5-trimethylcyclohexyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate

C48H73IN2O16 — CID 146638881

IUPAC[2-[[2-[[3-[[4-(5-iodo-2-methylpentan-2-yl)oxy-2,3-dimethylbutan-2-yl]oxycarbonylamino]-3,5,5-trimethylcyclohexyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate
SMILESC=CC(=O)OCC(COCC(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)(COC(=O)C=C)COC(=O)C=C
InChIInChI=1S/C48H73IN2O16/c1-14-36(52)60-28-47(29-61-37(53)15-2,30-62-38(54)16-3)26-59-27-48(31-63-39(55)17-4,32-64-40(56)18-5)33-65-41(57)50-35-22-43(7,8)25-46(13,23-35)51-42(58)67-45(11,12)34(6)24-66-44(9,10)20-19-21-49/h14-18,34-35H,1-5,19-33H2,6-13H3,(H,50,57)(H,51,58)
InChIKeyXIXMBIORFHEELU-UHFFFAOYSA-N
MW1061.01 g/mol
LogP6.84
Rot. Bonds31

About [2-[[2-[[3-[[4-(5-iodo-2-methylpentan-2-yl)oxy-2,3-dimethylbutan-2-yl]oxycarbonylamino]-3,5,5-trimethylcyclohexyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate

[2-[[2-[[3-[[4-(5-iodo-2-methylpentan-2-yl)oxy-2,3-dimethylbutan-2-yl]oxycarbonylamino]-3,5,5-trimethylcyclohexyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate (PubChem CID 146638881) has the molecular formula C48H73IN2O16 and a molecular weight of 1061.01 g/mol. Its IUPAC name is [2-[[2-[[3-[[4-(5-iodo-2-methylpentan-2-yl)oxy-2,3-dimethylbutan-2-yl]oxycarbonylamino]-3,5,5-trimethylcyclohexyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate.

Molecular Properties

Compound Name[2-[[2-[[3-[[4-(5-iodo-2-methylpentan-2-yl)oxy-2,3-dimethylbutan-2-yl]oxycarbonylamino]-3,5,5-trimethylcyclohexyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate
PubChem CID146638881
Molecular FormulaC48H73IN2O16
Molecular Weight1061.01 g/mol
Exact Mass1060.40
IUPAC Name[2-[[2-[[3-[[4-(5-iodo-2-methylpentan-2-yl)oxy-2,3-dimethylbutan-2-yl]oxycarbonylamino]-3,5,5-trimethylcyclohexyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate
SMILESC=CC(=O)OCC(COCC(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)(COC(=O)C=C)COC(=O)C=C
InChIInChI=1S/C48H73IN2O16/c1-14-36(52)60-28-47(29-61-37(53)15-2,30-62-38(54)16-3)26-59-27-48(31-63-39(55)17-4,32-64-40(56)18-5)33-65-41(57)50-35-22-43(7,8)25-46(13,23-35)51-42(58)67-45(11,12)34(6)24-66-44(9,10)20-19-21-49/h14-18,34-35H,1-5,19-33H2,6-13H3,(H,50,57)(H,51,58)
InChIKeyXIXMBIORFHEELU-UHFFFAOYSA-N
XLogP6.84
TPSA226.62 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds31
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001061.01
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2-[[2-[[3-[[4-(5-iodo-2-methylpentan-2-yl)oxy-2,3-dimethylbutan-2-yl]oxycarbonylamino]-3,5,5-trimethylcyclohexyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[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
[2-[[2-[[5-(6-heptoxycarbonyloxyhexoxycarbonylamino)-1,3,3-trimethylcyclohexyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate
CID 171462880
[2,2-bis(prop-2-enoyloxymethyl)-3-[[3,3,5-trimethyl-5-[[[4-[[1,3,3-trimethyl-5-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]carbonylamino]cyclohexyl]methylcarbamoyloxymethyl]cyclohexyl]methoxycarbonylamino]methyl]cyclohexyl]carbamoyloxy]propyl] prop-2-enoate
CID 89457720
ethyl N-[3,3,5-trimethyl-5-(2-methylpropanoylamino)cyclohexyl]carbamate
CID 134386123
[2-[5-[2-[2-[[2-[1,1-difluoro-2-[[3,3,5-trimethyl-5-(prop-2-enoyloxymethoxycarbonylamino)cyclohexyl]carbamoyloxy]ethoxy]-1,1,2,2-tetrafluoroethoxy]-difluoromethoxy]-2,2-difluoroethoxy]-2-oxoethyl]-1,3,3-trimethylcyclohexyl]acetyl]oxymethyl prop-2-enoate
CID 157245473
2-[[3-[[2-[[5-(methoxycarbonylamino)-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]propoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl prop-2-enoate
CID 90148329
[2,2-bis(prop-2-enoyloxymethyl)-3-[[1,3,3-trimethyl-5-[(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)carbamoylamino]cyclohexyl]methylcarbamoyloxy]propyl] prop-2-enoate
CID 118613764
(4-hydroxy-2-methylbutan-2-yl) N-(3,3,5,5-tetramethylcyclohexyl)carbamate
CID 163270059
[2-[[4-[[[1-acetyloxy-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propan-2-yl]oxycarbonylamino]methyl]-3,3,4-trimethylcyclohexyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate
CID 138616340
[3-(methoxycarbonylamino)-3,5,5-trimethylcyclohexyl]carbamic acid
CID 70854805
[5-(methoxycarbonylamino)-1,3,3-trimethylcyclohexyl]carbamic acid
CID 71201632
[3-(oxiran-2-ylmethoxy)-2,2-bis(oxiran-2-ylmethoxymethyl)propyl] prop-2-enoate
CID 139503569

Frequently Asked Questions

What is the IUPAC name of [2-[[2-[[3-[[4-(5-iodo-2-methylpentan-2-yl)oxy-2,3-dimethylbutan-2-yl]oxycarbonylamino]-3,5,5-trimethylcyclohexyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate?
The IUPAC name of [2-[[2-[[3-[[4-(5-iodo-2-methylpentan-2-yl)oxy-2,3-dimethylbutan-2-yl]oxycarbonylamino]-3,5,5-trimethylcyclohexyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate (CID 146638881) is [2-[[2-[[3-[[4-(5-iodo-2-methylpentan-2-yl)oxy-2,3-dimethylbutan-2-yl]oxycarbonylamino]-3,5,5-trimethylcyclohexyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate.
What is the SMILES notation for [2-[[2-[[3-[[4-(5-iodo-2-methylpentan-2-yl)oxy-2,3-dimethylbutan-2-yl]oxycarbonylamino]-3,5,5-trimethylcyclohexyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate?
The canonical SMILES for [2-[[2-[[3-[[4-(5-iodo-2-methylpentan-2-yl)oxy-2,3-dimethylbutan-2-yl]oxycarbonylamino]-3,5,5-trimethylcyclohexyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate is C=CC(=O)OCC(COCC(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)(COC(=O)C=C)COC(=O)C=C.
What is the InChIKey of [2-[[2-[[3-[[4-(5-iodo-2-methylpentan-2-yl)oxy-2,3-dimethylbutan-2-yl]oxycarbonylamino]-3,5,5-trimethylcyclohexyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate?
The InChIKey is XIXMBIORFHEELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H73IN2O16/c1-14-36(52)60-28-47(29-61-37(53)15-2,30-62-38(54)16-3)26-59-27-48(31-63-39(55)17-4,32-64-40(56)18-5)33-65-41(57)50-35-22-43(7,8)25-46(13,23-35)51-42(58)67-45(11,12)34(6)24-66-44(9,10)20-19-21-49/h14-18,34-35H,1-5,19-33H2,6-13H3,(H,50,57)(H,51,58).
What are the key properties of [2-[[2-[[3-[[4-(5-iodo-2-methylpentan-2-yl)oxy-2,3-dimethylbutan-2-yl]oxycarbonylamino]-3,5,5-trimethylcyclohexyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate?
[2-[[2-[[3-[[4-(5-iodo-2-methylpentan-2-yl)oxy-2,3-dimethylbutan-2-yl]oxycarbonylamino]-3,5,5-trimethylcyclohexyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate has a molecular weight of 1061.01 g/mol, XLogP of 6.84, 31 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-[[3-[[4-(5-iodo-2-methylpentan-2-yl)oxy-2,3-dimethylbutan-2-yl]oxycarbonylamino]-3,5,5-trimethylcyclohexyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate is sourced from PubChem (CID 146638881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).