[6-isocyano-2-[2-methoxy-5-(methoxysulfonylamino)phenyl]-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N-(2-cyanoethyl)-N-(1,4-dicyanobutan-2-yl)carbamate;[6-isocyano-2-(4-methylcyclohexyl)-7-[(2,4,6-tricyclohexylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(2-dodeca-1,3,5,7,9,11-hexaynylperoxyprop-2-enyl)carbamate

C103H108N14O12S — CID 90960620

IUPAC[6-isocyano-2-[2-methoxy-5-(methoxysulfonylamino)phenyl]-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N-(2-cyanoethyl)-N-(1,4-dicyanobutan-2-yl)carbamate;[6-isocyano-2-(4-methylcyclohexyl)-7-[(2,4,6-tricyclohexylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(2-dodeca-1,3,5,7,9,11-hexaynylperoxyprop-2-enyl)carbamate
SMILES[C-]#[N+]c1c(CC2C(C)CC(C)CC2C)c2nc(-c3cc(NS(=O)(=O)OC)ccc3OC)[nH]n2c1OC(=O)N(CCC#N)C(CC#N)CCC#N.[C-]#[N+]c1c(CC2C(C3CCCCC3)CC(C3CCCCC3)CC2C2CCCCC2)c2nc(C3CCC(C)CC3)[nH]n2c1OC(=O)N(CC(=C)OOC#CC#CC#CC#CC#CC#C)CC(=C)OOC#CC#CC#CC#CC#CC#C
InChIInChI=1S/C69H67N5O6.C34H41N9O6S/c1-7-9-11-13-15-17-19-21-23-34-46-76-79-54(4)51-73(52-55(5)80-77-47-35-24-22-20-18-16-14-12-10-8-2)69(75)78-68-65(70-6)64(67-71-66(72-74(67)68)59-44-42-53(3)43-45-59)50-63-61(57-38-30-26-31-39-57)48-60(56-36-28-25-29-37-56)49-62(63)58-40-32-27-33-41-58;1-21-17-22(2)26(23(3)18-21)20-28-30(38-4)33(49-34(44)42(16-8-14-36)25(12-15-37)9-7-13-35)43-32(28)39-31(40-43)27-19-24(10-11-29(27)47-5)41-50(45,46)48-6/h1-2,53,56-63H,4-5,25-33,36-45,48-52H2,3H3,(H,71,72);10-11,19,21-23,25-26,41H,7-9,12,16-18,20H2,1-3,5-6H3,(H,39,40)
InChIKeyASYLBHDLOKCNKF-UHFFFAOYSA-N
MW1766.15 g/mol
LogP18.34
Rot. Bonds29

About [6-isocyano-2-[2-methoxy-5-(methoxysulfonylamino)phenyl]-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N-(2-cyanoethyl)-N-(1,4-dicyanobutan-2-yl)carbamate;[6-isocyano-2-(4-methylcyclohexyl)-7-[(2,4,6-tricyclohexylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(2-dodeca-1,3,5,7,9,11-hexaynylperoxyprop-2-enyl)carbamate

[6-isocyano-2-[2-methoxy-5-(methoxysulfonylamino)phenyl]-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N-(2-cyanoethyl)-N-(1,4-dicyanobutan-2-yl)carbamate;[6-isocyano-2-(4-methylcyclohexyl)-7-[(2,4,6-tricyclohexylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(2-dodeca-1,3,5,7,9,11-hexaynylperoxyprop-2-enyl)carbamate (PubChem CID 90960620) has the molecular formula C103H108N14O12S and a molecular weight of 1766.15 g/mol. Its IUPAC name is [6-isocyano-2-[2-methoxy-5-(methoxysulfonylamino)phenyl]-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N-(2-cyanoethyl)-N-(1,4-dicyanobutan-2-yl)carbamate;[6-isocyano-2-(4-methylcyclohexyl)-7-[(2,4,6-tricyclohexylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(2-dodeca-1,3,5,7,9,11-hexaynylperoxyprop-2-enyl)carbamate.

Molecular Properties

Compound Name[6-isocyano-2-[2-methoxy-5-(methoxysulfonylamino)phenyl]-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N-(2-cyanoethyl)-N-(1,4-dicyanobutan-2-yl)carbamate;[6-isocyano-2-(4-methylcyclohexyl)-7-[(2,4,6-tricyclohexylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(2-dodeca-1,3,5,7,9,11-hexaynylperoxyprop-2-enyl)carbamate
PubChem CID90960620
Molecular FormulaC103H108N14O12S
Molecular Weight1766.15 g/mol
Exact Mass1764.80
IUPAC Name[6-isocyano-2-[2-methoxy-5-(methoxysulfonylamino)phenyl]-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N-(2-cyanoethyl)-N-(1,4-dicyanobutan-2-yl)carbamate;[6-isocyano-2-(4-methylcyclohexyl)-7-[(2,4,6-tricyclohexylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(2-dodeca-1,3,5,7,9,11-hexaynylperoxyprop-2-enyl)carbamate
SMILES[C-]#[N+]c1c(CC2C(C)CC(C)CC2C)c2nc(-c3cc(NS(=O)(=O)OC)ccc3OC)[nH]n2c1OC(=O)N(CCC#N)C(CC#N)CCC#N.[C-]#[N+]c1c(CC2C(C3CCCCC3)CC(C3CCCCC3)CC2C2CCCCC2)c2nc(C3CCC(C)CC3)[nH]n2c1OC(=O)N(CC(=C)OOC#CC#CC#CC#CC#CC#C)CC(=C)OOC#CC#CC#CC#CC#CC#C
InChIInChI=1S/C69H67N5O6.C34H41N9O6S/c1-7-9-11-13-15-17-19-21-23-34-46-76-79-54(4)51-73(52-55(5)80-77-47-35-24-22-20-18-16-14-12-10-8-2)69(75)78-68-65(70-6)64(67-71-66(72-74(67)68)59-44-42-53(3)43-45-59)50-63-61(57-38-30-26-31-39-57)48-60(56-36-28-25-29-37-56)49-62(63)58-40-32-27-33-41-58;1-21-17-22(2)26(23(3)18-21)20-28-30(38-4)33(49-34(44)42(16-8-14-36)25(12-15-37)9-7-13-35)43-32(28)39-31(40-43)27-19-24(10-11-29(27)47-5)41-50(45,46)48-6/h1-2,53,56-63H,4-5,25-33,36-45,48-52H2,3H3,(H,71,72);10-11,19,21-23,25-26,41H,7-9,12,16-18,20H2,1-3,5-6H3,(H,39,40)
InChIKeyASYLBHDLOKCNKF-UHFFFAOYSA-N
XLogP18.34
TPSA306.90 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds29
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001766.15
LogP ≤ 518.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [6-isocyano-2-[2-methoxy-5-(methoxysulfonylamino)phenyl]-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N-(2-cyanoethyl)-N-(1,4-dicyanobutan-2-yl)carbamate;[6-isocyano-2-(4-methylcyclohexyl)-7-[(2,4,6-tricyclohexylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(2-dodeca-1,3,5,7,9,11-hexaynylperoxyprop-2-enyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-isocyano-2-[2-methoxy-5-(methoxysulfonylamino)phenyl]-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N-(2-cyanoethyl)-N-(1,4-dicyanobutan-2-yl)carbamate;[6-isocyano-2-(4-methylcyclohexyl)-7-[(2,4,6-tricyclohexylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(2-dodeca-1,3,5,7,9,11-hexaynylperoxyprop-2-enyl)carbamate?
The IUPAC name of [6-isocyano-2-[2-methoxy-5-(methoxysulfonylamino)phenyl]-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N-(2-cyanoethyl)-N-(1,4-dicyanobutan-2-yl)carbamate;[6-isocyano-2-(4-methylcyclohexyl)-7-[(2,4,6-tricyclohexylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(2-dodeca-1,3,5,7,9,11-hexaynylperoxyprop-2-enyl)carbamate (CID 90960620) is [6-isocyano-2-[2-methoxy-5-(methoxysulfonylamino)phenyl]-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N-(2-cyanoethyl)-N-(1,4-dicyanobutan-2-yl)carbamate;[6-isocyano-2-(4-methylcyclohexyl)-7-[(2,4,6-tricyclohexylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(2-dodeca-1,3,5,7,9,11-hexaynylperoxyprop-2-enyl)carbamate.
What is the SMILES notation for [6-isocyano-2-[2-methoxy-5-(methoxysulfonylamino)phenyl]-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N-(2-cyanoethyl)-N-(1,4-dicyanobutan-2-yl)carbamate;[6-isocyano-2-(4-methylcyclohexyl)-7-[(2,4,6-tricyclohexylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(2-dodeca-1,3,5,7,9,11-hexaynylperoxyprop-2-enyl)carbamate?
The canonical SMILES for [6-isocyano-2-[2-methoxy-5-(methoxysulfonylamino)phenyl]-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N-(2-cyanoethyl)-N-(1,4-dicyanobutan-2-yl)carbamate;[6-isocyano-2-(4-methylcyclohexyl)-7-[(2,4,6-tricyclohexylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(2-dodeca-1,3,5,7,9,11-hexaynylperoxyprop-2-enyl)carbamate is [C-]#[N+]c1c(CC2C(C)CC(C)CC2C)c2nc(-c3cc(NS(=O)(=O)OC)ccc3OC)[nH]n2c1OC(=O)N(CCC#N)C(CC#N)CCC#N.[C-]#[N+]c1c(CC2C(C3CCCCC3)CC(C3CCCCC3)CC2C2CCCCC2)c2nc(C3CCC(C)CC3)[nH]n2c1OC(=O)N(CC(=C)OOC#CC#CC#CC#CC#CC#C)CC(=C)OOC#CC#CC#CC#CC#CC#C.
What is the InChIKey of [6-isocyano-2-[2-methoxy-5-(methoxysulfonylamino)phenyl]-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N-(2-cyanoethyl)-N-(1,4-dicyanobutan-2-yl)carbamate;[6-isocyano-2-(4-methylcyclohexyl)-7-[(2,4,6-tricyclohexylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(2-dodeca-1,3,5,7,9,11-hexaynylperoxyprop-2-enyl)carbamate?
The InChIKey is ASYLBHDLOKCNKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H67N5O6.C34H41N9O6S/c1-7-9-11-13-15-17-19-21-23-34-46-76-79-54(4)51-73(52-55(5)80-77-47-35-24-22-20-18-16-14-12-10-8-2)69(75)78-68-65(70-6)64(67-71-66(72-74(67)68)59-44-42-53(3)43-45-59)50-63-61(57-38-30-26-31-39-57)48-60(56-36-28-25-29-37-56)49-62(63)58-40-32-27-33-41-58;1-21-17-22(2)26(23(3)18-21)20-28-30(38-4)33(49-34(44)42(16-8-14-36)25(12-15-37)9-7-13-35)43-32(28)39-31(40-43)27-19-24(10-11-29(27)47-5)41-50(45,46)48-6/h1-2,53,56-63H,4-5,25-33,36-45,48-52H2,3H3,(H,71,72);10-11,19,21-23,25-26,41H,7-9,12,16-18,20H2,1-3,5-6H3,(H,39,40).
What are the key properties of [6-isocyano-2-[2-methoxy-5-(methoxysulfonylamino)phenyl]-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N-(2-cyanoethyl)-N-(1,4-dicyanobutan-2-yl)carbamate;[6-isocyano-2-(4-methylcyclohexyl)-7-[(2,4,6-tricyclohexylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(2-dodeca-1,3,5,7,9,11-hexaynylperoxyprop-2-enyl)carbamate?
[6-isocyano-2-[2-methoxy-5-(methoxysulfonylamino)phenyl]-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N-(2-cyanoethyl)-N-(1,4-dicyanobutan-2-yl)carbamate;[6-isocyano-2-(4-methylcyclohexyl)-7-[(2,4,6-tricyclohexylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(2-dodeca-1,3,5,7,9,11-hexaynylperoxyprop-2-enyl)carbamate has a molecular weight of 1766.15 g/mol, XLogP of 18.34, 29 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [6-isocyano-2-[2-methoxy-5-(methoxysulfonylamino)phenyl]-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N-(2-cyanoethyl)-N-(1,4-dicyanobutan-2-yl)carbamate;[6-isocyano-2-(4-methylcyclohexyl)-7-[(2,4,6-tricyclohexylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(2-dodeca-1,3,5,7,9,11-hexaynylperoxyprop-2-enyl)carbamate is sourced from PubChem (CID 90960620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).