2-[2-[2-[[(E)-4-[2-[2-[2-[2-[[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetyl]-[[4-(trifluoromethyldiazenyl)phenyl]methyl]amino]ethylcarbamoyloxy]ethoxy]ethoxy]ethylcarbamoyloxy]but-2-enoxy]carbonylamino]ethoxy]ethoxy]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate

C62H87Cl2F3N14O16S — CID 155133370

IUPAC2-[2-[2-[[(E)-4-[2-[2-[2-[2-[[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetyl]-[[4-(trifluoromethyldiazenyl)phenyl]methyl]amino]ethylcarbamoyloxy]ethoxy]ethoxy]ethylcarbamoyloxy]but-2-enoxy]carbonylamino]ethoxy]ethoxy]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate
SMILESCc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CC(=O)N(CCNC(=O)OCCOCCOCCNC(=O)OC/C=C/COC(=O)NCCOCCOCCOC(=O)NCCOCCOCCCCCCCl)Cc3ccc(/N=N/C(F)(F)F)cc3)CC2)n1
InChIInChI=1S/C62H87Cl2F3N14O16S/c1-46-10-9-11-50(64)55(46)76-56(83)51-43-72-57(98-51)75-52-42-53(74-47(2)73-52)80-24-22-79(23-25-80)45-54(82)81(44-48-12-14-49(15-13-48)77-78-62(65,66)67)21-17-68-58(84)96-40-38-92-36-34-90-29-18-69-59(85)94-27-7-8-28-95-60(86)70-19-30-91-35-37-93-39-41-97-61(87)71-20-31-89-33-32-88-26-6-4-3-5-16-63/h7-15,42-43H,3-6,16-41,44-45H2,1-2H3,(H,68,84)(H,69,85)(H,70,86)(H,71,87)(H,76,83)(H,72,73,74,75)/b8-7+,78-77+
InChIKeyUJOPZCPMGVXDDR-OHFKNVQPSA-N
MW1444.43 g/mol
LogP8.31
Rot. Bonds47

About 2-[2-[2-[[(E)-4-[2-[2-[2-[2-[[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetyl]-[[4-(trifluoromethyldiazenyl)phenyl]methyl]amino]ethylcarbamoyloxy]ethoxy]ethoxy]ethylcarbamoyloxy]but-2-enoxy]carbonylamino]ethoxy]ethoxy]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate

2-[2-[2-[[(E)-4-[2-[2-[2-[2-[[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetyl]-[[4-(trifluoromethyldiazenyl)phenyl]methyl]amino]ethylcarbamoyloxy]ethoxy]ethoxy]ethylcarbamoyloxy]but-2-enoxy]carbonylamino]ethoxy]ethoxy]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate (PubChem CID 155133370) has the molecular formula C62H87Cl2F3N14O16S and a molecular weight of 1444.43 g/mol. Its IUPAC name is 2-[2-[2-[[(E)-4-[2-[2-[2-[2-[[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetyl]-[[4-(trifluoromethyldiazenyl)phenyl]methyl]amino]ethylcarbamoyloxy]ethoxy]ethoxy]ethylcarbamoyloxy]but-2-enoxy]carbonylamino]ethoxy]ethoxy]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate.

Molecular Properties

Compound Name2-[2-[2-[[(E)-4-[2-[2-[2-[2-[[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetyl]-[[4-(trifluoromethyldiazenyl)phenyl]methyl]amino]ethylcarbamoyloxy]ethoxy]ethoxy]ethylcarbamoyloxy]but-2-enoxy]carbonylamino]ethoxy]ethoxy]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate
PubChem CID155133370
Molecular FormulaC62H87Cl2F3N14O16S
Molecular Weight1444.43 g/mol
Exact Mass1442.55
IUPAC Name2-[2-[2-[[(E)-4-[2-[2-[2-[2-[[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetyl]-[[4-(trifluoromethyldiazenyl)phenyl]methyl]amino]ethylcarbamoyloxy]ethoxy]ethoxy]ethylcarbamoyloxy]but-2-enoxy]carbonylamino]ethoxy]ethoxy]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate
SMILESCc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CC(=O)N(CCNC(=O)OCCOCCOCCNC(=O)OC/C=C/COC(=O)NCCOCCOCCOC(=O)NCCOCCOCCCCCCCl)Cc3ccc(/N=N/C(F)(F)F)cc3)CC2)n1
InChIInChI=1S/C62H87Cl2F3N14O16S/c1-46-10-9-11-50(64)55(46)76-56(83)51-43-72-57(98-51)75-52-42-53(74-47(2)73-52)80-24-22-79(23-25-80)45-54(82)81(44-48-12-14-49(15-13-48)77-78-62(65,66)67)21-17-68-58(84)96-40-38-92-36-34-90-29-18-69-59(85)94-27-7-8-28-95-60(86)70-19-30-91-35-37-93-39-41-97-61(87)71-20-31-89-33-32-88-26-6-4-3-5-16-63/h7-15,42-43H,3-6,16-41,44-45H2,1-2H3,(H,68,84)(H,69,85)(H,70,86)(H,71,87)(H,76,83)(H,72,73,74,75)/b8-7+,78-77+
InChIKeyUJOPZCPMGVXDDR-OHFKNVQPSA-N
XLogP8.31
TPSA340.01 Ų
H-Bond Donors6
H-Bond Acceptors25
Rotatable Bonds47
Heavy Atoms98
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001444.43
LogP ≤ 58.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'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': 'diazo_group', 'substructure': 'N/A'}

Analyze 2-[2-[2-[[(E)-4-[2-[2-[2-[2-[[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetyl]-[[4-(trifluoromethyldiazenyl)phenyl]methyl]amino]ethylcarbamoyloxy]ethoxy]ethoxy]ethylcarbamoyloxy]but-2-enoxy]carbonylamino]ethoxy]ethoxy]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[(E)-4-[2-[2-[2-[2-[[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetyl]-[[4-(trifluoromethyldiazenyl)phenyl]methyl]amino]ethylcarbamoyloxy]ethoxy]ethoxy]ethylcarbamoyloxy]but-2-enoxy]carbonylamino]ethoxy]ethoxy]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate?
The IUPAC name of 2-[2-[2-[[(E)-4-[2-[2-[2-[2-[[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetyl]-[[4-(trifluoromethyldiazenyl)phenyl]methyl]amino]ethylcarbamoyloxy]ethoxy]ethoxy]ethylcarbamoyloxy]but-2-enoxy]carbonylamino]ethoxy]ethoxy]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate (CID 155133370) is 2-[2-[2-[[(E)-4-[2-[2-[2-[2-[[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetyl]-[[4-(trifluoromethyldiazenyl)phenyl]methyl]amino]ethylcarbamoyloxy]ethoxy]ethoxy]ethylcarbamoyloxy]but-2-enoxy]carbonylamino]ethoxy]ethoxy]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate.
What is the SMILES notation for 2-[2-[2-[[(E)-4-[2-[2-[2-[2-[[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetyl]-[[4-(trifluoromethyldiazenyl)phenyl]methyl]amino]ethylcarbamoyloxy]ethoxy]ethoxy]ethylcarbamoyloxy]but-2-enoxy]carbonylamino]ethoxy]ethoxy]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate?
The canonical SMILES for 2-[2-[2-[[(E)-4-[2-[2-[2-[2-[[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetyl]-[[4-(trifluoromethyldiazenyl)phenyl]methyl]amino]ethylcarbamoyloxy]ethoxy]ethoxy]ethylcarbamoyloxy]but-2-enoxy]carbonylamino]ethoxy]ethoxy]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate is Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CC(=O)N(CCNC(=O)OCCOCCOCCNC(=O)OC/C=C/COC(=O)NCCOCCOCCOC(=O)NCCOCCOCCCCCCCl)Cc3ccc(/N=N/C(F)(F)F)cc3)CC2)n1.
What is the InChIKey of 2-[2-[2-[[(E)-4-[2-[2-[2-[2-[[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetyl]-[[4-(trifluoromethyldiazenyl)phenyl]methyl]amino]ethylcarbamoyloxy]ethoxy]ethoxy]ethylcarbamoyloxy]but-2-enoxy]carbonylamino]ethoxy]ethoxy]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate?
The InChIKey is UJOPZCPMGVXDDR-OHFKNVQPSA-N. The full InChI is InChI=1S/C62H87Cl2F3N14O16S/c1-46-10-9-11-50(64)55(46)76-56(83)51-43-72-57(98-51)75-52-42-53(74-47(2)73-52)80-24-22-79(23-25-80)45-54(82)81(44-48-12-14-49(15-13-48)77-78-62(65,66)67)21-17-68-58(84)96-40-38-92-36-34-90-29-18-69-59(85)94-27-7-8-28-95-60(86)70-19-30-91-35-37-93-39-41-97-61(87)71-20-31-89-33-32-88-26-6-4-3-5-16-63/h7-15,42-43H,3-6,16-41,44-45H2,1-2H3,(H,68,84)(H,69,85)(H,70,86)(H,71,87)(H,76,83)(H,72,73,74,75)/b8-7+,78-77+.
What are the key properties of 2-[2-[2-[[(E)-4-[2-[2-[2-[2-[[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetyl]-[[4-(trifluoromethyldiazenyl)phenyl]methyl]amino]ethylcarbamoyloxy]ethoxy]ethoxy]ethylcarbamoyloxy]but-2-enoxy]carbonylamino]ethoxy]ethoxy]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate?
2-[2-[2-[[(E)-4-[2-[2-[2-[2-[[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetyl]-[[4-(trifluoromethyldiazenyl)phenyl]methyl]amino]ethylcarbamoyloxy]ethoxy]ethoxy]ethylcarbamoyloxy]but-2-enoxy]carbonylamino]ethoxy]ethoxy]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate has a molecular weight of 1444.43 g/mol, XLogP of 8.31, 47 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[[(E)-4-[2-[2-[2-[2-[[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetyl]-[[4-(trifluoromethyldiazenyl)phenyl]methyl]amino]ethylcarbamoyloxy]ethoxy]ethoxy]ethylcarbamoyloxy]but-2-enoxy]carbonylamino]ethoxy]ethoxy]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate is sourced from PubChem (CID 155133370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).