2-[2-[4-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzoyl]sulfamoyl]-2-nitroanilino]ethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxyethyl 2,2-dimethylpropanoate

C57H72ClN8O13PS — CID 146663556

IUPAC2-[2-[4-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzoyl]sulfamoyl]-2-nitroanilino]ethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxyethyl 2,2-dimethylpropanoate
SMILESCC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCCP(=O)(OCCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)c([N+](=O)[O-])c4)c(N4CCCOc5nc6[nH]ccc6cc54)c3)CC2)=C(c2ccc(Cl)cc2)C1
InChIInChI=1S/C57H72ClN8O13PS/c1-55(2,3)53(68)76-29-30-78-80(72,79-37-77-54(69)56(4,5)6)31-22-59-46-17-15-43(34-48(46)66(70)71)81(73,74)62-51(67)44-16-14-42(33-47(44)65-23-9-28-75-52-49(65)32-39-19-21-60-50(39)61-52)64-26-24-63(25-27-64)36-40-18-20-57(7,8)35-45(40)38-10-12-41(58)13-11-38/h10-17,19,21,32-34,59H,9,18,20,22-31,35-37H2,1-8H3,(H,60,61)(H,62,67)
InChIKeyXTJRNDZKFWSWRM-UHFFFAOYSA-N
MW1175.74 g/mol
LogP10.72
Rot. Bonds20

About 2-[2-[4-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzoyl]sulfamoyl]-2-nitroanilino]ethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxyethyl 2,2-dimethylpropanoate

2-[2-[4-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzoyl]sulfamoyl]-2-nitroanilino]ethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxyethyl 2,2-dimethylpropanoate (PubChem CID 146663556) has the molecular formula C57H72ClN8O13PS and a molecular weight of 1175.74 g/mol. Its IUPAC name is 2-[2-[4-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzoyl]sulfamoyl]-2-nitroanilino]ethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxyethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name2-[2-[4-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzoyl]sulfamoyl]-2-nitroanilino]ethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxyethyl 2,2-dimethylpropanoate
PubChem CID146663556
Molecular FormulaC57H72ClN8O13PS
Molecular Weight1175.74 g/mol
Exact Mass1174.44
IUPAC Name2-[2-[4-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzoyl]sulfamoyl]-2-nitroanilino]ethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxyethyl 2,2-dimethylpropanoate
SMILESCC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCCP(=O)(OCCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)c([N+](=O)[O-])c4)c(N4CCCOc5nc6[nH]ccc6cc54)c3)CC2)=C(c2ccc(Cl)cc2)C1
InChIInChI=1S/C57H72ClN8O13PS/c1-55(2,3)53(68)76-29-30-78-80(72,79-37-77-54(69)56(4,5)6)31-22-59-46-17-15-43(34-48(46)66(70)71)81(73,74)62-51(67)44-16-14-42(33-47(44)65-23-9-28-75-52-49(65)32-39-19-21-60-50(39)61-52)64-26-24-63(25-27-64)36-40-18-20-57(7,8)35-45(40)38-10-12-41(58)13-11-38/h10-17,19,21,32-34,59H,9,18,20,22-31,35-37H2,1-8H3,(H,60,61)(H,62,67)
InChIKeyXTJRNDZKFWSWRM-UHFFFAOYSA-N
XLogP10.72
TPSA254.17 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds20
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001175.74
LogP ≤ 510.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 2-[2-[4-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzoyl]sulfamoyl]-2-nitroanilino]ethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxyethyl 2,2-dimethylpropanoate 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-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-3-ylmethylamino)phenyl]sulfonyl-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzamide
CID 146663592
[4-[[4-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl)benzoyl]sulfamoyl]-2-nitroanilino]methyl]-1-hydroxyphosphinan-1-ium-1-yl]oxymethyl 2,2-dimethylpropanoate
CID 146404533
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(2-morpholin-4-ylethylamino)-3-nitrophenyl]sulfonyl-2-(13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl)benzamide
CID 146404537
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-1,4-dioxan-2-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzamide
CID 146663563
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(1-hydroxy-1-oxo-1λ5-phosphinan-4-yl)methylamino]-3-nitrophenyl]sulfonyl-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzamide
CID 146404211
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)ethylamino]-3-nitrophenyl]sulfonyl-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzamide
CID 146404262
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-3-ylmethylamino)phenyl]sulfonyl-2-(13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl)benzamide
CID 146404411
4-[4-[[2-(4-chlorophenyl)-4,4-difluorocyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzamide
CID 146663572
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-3-ylmethoxy)phenyl]sulfonyl-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzamide
CID 146404467
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[2-(1-oxo-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,4-c]pyridin-5-yl)ethylamino]phenyl]sulfonyl-2-(13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl)benzamide
CID 146404447
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[12-(hydroxymethyl)-14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide
CID 146404261
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[(1-oxo-1-propan-2-yloxy-1λ5-phosphinan-4-yl)methylamino]phenyl]sulfonyl-2-(13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl)benzamide
CID 146404431

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzoyl]sulfamoyl]-2-nitroanilino]ethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxyethyl 2,2-dimethylpropanoate?
The IUPAC name of 2-[2-[4-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzoyl]sulfamoyl]-2-nitroanilino]ethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxyethyl 2,2-dimethylpropanoate (CID 146663556) is 2-[2-[4-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzoyl]sulfamoyl]-2-nitroanilino]ethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxyethyl 2,2-dimethylpropanoate.
What is the SMILES notation for 2-[2-[4-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzoyl]sulfamoyl]-2-nitroanilino]ethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxyethyl 2,2-dimethylpropanoate?
The canonical SMILES for 2-[2-[4-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzoyl]sulfamoyl]-2-nitroanilino]ethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxyethyl 2,2-dimethylpropanoate is CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCCP(=O)(OCCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)c([N+](=O)[O-])c4)c(N4CCCOc5nc6[nH]ccc6cc54)c3)CC2)=C(c2ccc(Cl)cc2)C1.
What is the InChIKey of 2-[2-[4-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzoyl]sulfamoyl]-2-nitroanilino]ethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxyethyl 2,2-dimethylpropanoate?
The InChIKey is XTJRNDZKFWSWRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H72ClN8O13PS/c1-55(2,3)53(68)76-29-30-78-80(72,79-37-77-54(69)56(4,5)6)31-22-59-46-17-15-43(34-48(46)66(70)71)81(73,74)62-51(67)44-16-14-42(33-47(44)65-23-9-28-75-52-49(65)32-39-19-21-60-50(39)61-52)64-26-24-63(25-27-64)36-40-18-20-57(7,8)35-45(40)38-10-12-41(58)13-11-38/h10-17,19,21,32-34,59H,9,18,20,22-31,35-37H2,1-8H3,(H,60,61)(H,62,67).
What are the key properties of 2-[2-[4-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzoyl]sulfamoyl]-2-nitroanilino]ethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxyethyl 2,2-dimethylpropanoate?
2-[2-[4-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzoyl]sulfamoyl]-2-nitroanilino]ethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxyethyl 2,2-dimethylpropanoate has a molecular weight of 1175.74 g/mol, XLogP of 10.72, 20 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzoyl]sulfamoyl]-2-nitroanilino]ethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxyethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 146663556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).