2H-benzotriazole;1-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]urea;(2,6-ditert-butyl-4-methylcyclohexyl) 6-isocyano-2-[4-methyl-3-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfonylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;5-[4-(dihexylamino)-2-methylphenyl]-5-(2-methyl-1-octylindol-3-yl)-7H-furo[3,4-b]pyrazin-7-ol;(4-hydroxyphenyl) 4-[1-(2-methoxy-5-methylanilino)-1,3-dioxo-3-phenylpropan-2-yl]oxybenzenesulfinate

C157H203F3N18O17S2 — CID 91062654

IUPAC2H-benzotriazole;1-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]urea;(2,6-ditert-butyl-4-methylcyclohexyl) 6-isocyano-2-[4-methyl-3-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfonylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;5-[4-(dihexylamino)-2-methylphenyl]-5-(2-methyl-1-octylindol-3-yl)-7H-furo[3,4-b]pyrazin-7-ol;(4-hydroxyphenyl) 4-[1-(2-methoxy-5-methylanilino)-1,3-dioxo-3-phenylpropan-2-yl]oxybenzenesulfinate
SMILESCCC(C)(C)c1ccc(OCCCNC(=O)NNc2nc(C(F)(F)F)nc3ccccc23)c(C(C)(C)CC)c1.CCCCCCCCn1c(C)c(C2(c3ccc(N(CCCCCC)CCCCCC)cc3C)OC(O)c3nccnc32)c2ccccc21.COc1ccc(C)cc1NC(=O)C(Oc1ccc(S(=O)Oc2ccc(O)cc2)cc1)C(=O)c1ccccc1.[C-]#[N+]c1cn2[nH]c(-c3ccc(C)c(NS(=O)(=O)Oc4cc(C(C)(C)CC(C)(C)C)ccc4OCCCCCCCC)c3)nc2c1C(=O)OC1C(C(C)(C)C)CC(C)CC1C(C)(C)C.c1ccc2n[nH]nc2c1
InChIInChI=1S/C51H75N5O6S.C42H60N4O2.C29H38F3N5O2.C29H25NO7S.C6H5N3/c1-16-17-18-19-20-21-26-60-41-25-24-36(51(13,14)32-48(4,5)6)30-42(41)62-63(58,59)55-39-29-35(23-22-34(39)3)45-53-46-43(40(52-15)31-56(46)54-45)47(57)61-44-37(49(7,8)9)27-33(2)28-38(44)50(10,11)12;1-6-9-12-15-16-21-30-46-33(5)38(35-22-17-18-23-37(35)46)42(40-39(41(47)48-42)43-26-27-44-40)36-25-24-34(31-32(36)4)45(28-19-13-10-7-2)29-20-14-11-8-3;1-7-27(3,4)19-14-15-23(21(18-19)28(5,6)8-2)39-17-11-16-33-26(38)37-36-24-20-12-9-10-13-22(20)34-25(35-24)29(30,31)32;1-19-8-17-26(35-2)25(18-19)30-29(33)28(27(32)20-6-4-3-5-7-20)36-22-13-15-24(16-14-22)38(34)37-23-11-9-21(31)10-12-23;1-2-4-6-5(3-1)7-9-8-6/h22-25,29-31,33,37-38,44,55H,16-21,26-28,32H2,1-14H3,(H,53,54);17-18,22-27,31,41,47H,6-16,19-21,28-30H2,1-5H3;9-10,12-15,18H,7-8,11,16-17H2,1-6H3,(H2,33,37,38)(H,34,35,36);3-18,28,31H,1-2H3,(H,30,33);1-4H,(H,7,8,9)
InChIKeyANTCEGFQPWNEQY-UHFFFAOYSA-N
MW2735.59 g/mol
LogP37.50
Rot. Bonds58

About 2H-benzotriazole;1-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]urea;(2,6-ditert-butyl-4-methylcyclohexyl) 6-isocyano-2-[4-methyl-3-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfonylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;5-[4-(dihexylamino)-2-methylphenyl]-5-(2-methyl-1-octylindol-3-yl)-7H-furo[3,4-b]pyrazin-7-ol;(4-hydroxyphenyl) 4-[1-(2-methoxy-5-methylanilino)-1,3-dioxo-3-phenylpropan-2-yl]oxybenzenesulfinate

2H-benzotriazole;1-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]urea;(2,6-ditert-butyl-4-methylcyclohexyl) 6-isocyano-2-[4-methyl-3-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfonylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;5-[4-(dihexylamino)-2-methylphenyl]-5-(2-methyl-1-octylindol-3-yl)-7H-furo[3,4-b]pyrazin-7-ol;(4-hydroxyphenyl) 4-[1-(2-methoxy-5-methylanilino)-1,3-dioxo-3-phenylpropan-2-yl]oxybenzenesulfinate (PubChem CID 91062654) has the molecular formula C157H203F3N18O17S2 and a molecular weight of 2735.59 g/mol. Its IUPAC name is 2H-benzotriazole;1-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]urea;(2,6-ditert-butyl-4-methylcyclohexyl) 6-isocyano-2-[4-methyl-3-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfonylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;5-[4-(dihexylamino)-2-methylphenyl]-5-(2-methyl-1-octylindol-3-yl)-7H-furo[3,4-b]pyrazin-7-ol;(4-hydroxyphenyl) 4-[1-(2-methoxy-5-methylanilino)-1,3-dioxo-3-phenylpropan-2-yl]oxybenzenesulfinate.

Molecular Properties

Compound Name2H-benzotriazole;1-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]urea;(2,6-ditert-butyl-4-methylcyclohexyl) 6-isocyano-2-[4-methyl-3-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfonylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;5-[4-(dihexylamino)-2-methylphenyl]-5-(2-methyl-1-octylindol-3-yl)-7H-furo[3,4-b]pyrazin-7-ol;(4-hydroxyphenyl) 4-[1-(2-methoxy-5-methylanilino)-1,3-dioxo-3-phenylpropan-2-yl]oxybenzenesulfinate
PubChem CID91062654
Molecular FormulaC157H203F3N18O17S2
Molecular Weight2735.59 g/mol
Exact Mass2733.50
IUPAC Name2H-benzotriazole;1-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]urea;(2,6-ditert-butyl-4-methylcyclohexyl) 6-isocyano-2-[4-methyl-3-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfonylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;5-[4-(dihexylamino)-2-methylphenyl]-5-(2-methyl-1-octylindol-3-yl)-7H-furo[3,4-b]pyrazin-7-ol;(4-hydroxyphenyl) 4-[1-(2-methoxy-5-methylanilino)-1,3-dioxo-3-phenylpropan-2-yl]oxybenzenesulfinate
SMILESCCC(C)(C)c1ccc(OCCCNC(=O)NNc2nc(C(F)(F)F)nc3ccccc23)c(C(C)(C)CC)c1.CCCCCCCCn1c(C)c(C2(c3ccc(N(CCCCCC)CCCCCC)cc3C)OC(O)c3nccnc32)c2ccccc21.COc1ccc(C)cc1NC(=O)C(Oc1ccc(S(=O)Oc2ccc(O)cc2)cc1)C(=O)c1ccccc1.[C-]#[N+]c1cn2[nH]c(-c3ccc(C)c(NS(=O)(=O)Oc4cc(C(C)(C)CC(C)(C)C)ccc4OCCCCCCCC)c3)nc2c1C(=O)OC1C(C(C)(C)C)CC(C)CC1C(C)(C)C.c1ccc2n[nH]nc2c1
InChIInChI=1S/C51H75N5O6S.C42H60N4O2.C29H38F3N5O2.C29H25NO7S.C6H5N3/c1-16-17-18-19-20-21-26-60-41-25-24-36(51(13,14)32-48(4,5)6)30-42(41)62-63(58,59)55-39-29-35(23-22-34(39)3)45-53-46-43(40(52-15)31-56(46)54-45)47(57)61-44-37(49(7,8)9)27-33(2)28-38(44)50(10,11)12;1-6-9-12-15-16-21-30-46-33(5)38(35-22-17-18-23-37(35)46)42(40-39(41(47)48-42)43-26-27-44-40)36-25-24-34(31-32(36)4)45(28-19-13-10-7-2)29-20-14-11-8-3;1-7-27(3,4)19-14-15-23(21(18-19)28(5,6)8-2)39-17-11-16-33-26(38)37-36-24-20-12-9-10-13-22(20)34-25(35-24)29(30,31)32;1-19-8-17-26(35-2)25(18-19)30-29(33)28(27(32)20-6-4-3-5-7-20)36-22-13-15-24(16-14-22)38(34)37-23-11-9-21(31)10-12-23;1-2-4-6-5(3-1)7-9-8-6/h22-25,29-31,33,37-38,44,55H,16-21,26-28,32H2,1-14H3,(H,53,54);17-18,22-27,31,41,47H,6-16,19-21,28-30H2,1-5H3;9-10,12-15,18H,7-8,11,16-17H2,1-6H3,(H2,33,37,38)(H,34,35,36);3-18,28,31H,1-2H3,(H,30,33);1-4H,(H,7,8,9)
InChIKeyANTCEGFQPWNEQY-UHFFFAOYSA-N
XLogP37.50
TPSA432.69 Ų
H-Bond Donors9
H-Bond Acceptors28
Rotatable Bonds58
Heavy Atoms197
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002735.59
LogP ≤ 537.50
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2H-benzotriazole;1-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]urea;(2,6-ditert-butyl-4-methylcyclohexyl) 6-isocyano-2-[4-methyl-3-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfonylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;5-[4-(dihexylamino)-2-methylphenyl]-5-(2-methyl-1-octylindol-3-yl)-7H-furo[3,4-b]pyrazin-7-ol;(4-hydroxyphenyl) 4-[1-(2-methoxy-5-methylanilino)-1,3-dioxo-3-phenylpropan-2-yl]oxybenzenesulfinate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2H-benzotriazole;1-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]urea;(2,6-ditert-butyl-4-methylcyclohexyl) 6-isocyano-2-[4-methyl-3-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfonylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;5-[4-(dihexylamino)-2-methylphenyl]-5-(2-methyl-1-octylindol-3-yl)-7H-furo[3,4-b]pyrazin-7-ol;(4-hydroxyphenyl) 4-[1-(2-methoxy-5-methylanilino)-1,3-dioxo-3-phenylpropan-2-yl]oxybenzenesulfinate?
The IUPAC name of 2H-benzotriazole;1-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]urea;(2,6-ditert-butyl-4-methylcyclohexyl) 6-isocyano-2-[4-methyl-3-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfonylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;5-[4-(dihexylamino)-2-methylphenyl]-5-(2-methyl-1-octylindol-3-yl)-7H-furo[3,4-b]pyrazin-7-ol;(4-hydroxyphenyl) 4-[1-(2-methoxy-5-methylanilino)-1,3-dioxo-3-phenylpropan-2-yl]oxybenzenesulfinate (CID 91062654) is 2H-benzotriazole;1-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]urea;(2,6-ditert-butyl-4-methylcyclohexyl) 6-isocyano-2-[4-methyl-3-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfonylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;5-[4-(dihexylamino)-2-methylphenyl]-5-(2-methyl-1-octylindol-3-yl)-7H-furo[3,4-b]pyrazin-7-ol;(4-hydroxyphenyl) 4-[1-(2-methoxy-5-methylanilino)-1,3-dioxo-3-phenylpropan-2-yl]oxybenzenesulfinate.
What is the SMILES notation for 2H-benzotriazole;1-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]urea;(2,6-ditert-butyl-4-methylcyclohexyl) 6-isocyano-2-[4-methyl-3-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfonylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;5-[4-(dihexylamino)-2-methylphenyl]-5-(2-methyl-1-octylindol-3-yl)-7H-furo[3,4-b]pyrazin-7-ol;(4-hydroxyphenyl) 4-[1-(2-methoxy-5-methylanilino)-1,3-dioxo-3-phenylpropan-2-yl]oxybenzenesulfinate?
The canonical SMILES for 2H-benzotriazole;1-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]urea;(2,6-ditert-butyl-4-methylcyclohexyl) 6-isocyano-2-[4-methyl-3-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfonylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;5-[4-(dihexylamino)-2-methylphenyl]-5-(2-methyl-1-octylindol-3-yl)-7H-furo[3,4-b]pyrazin-7-ol;(4-hydroxyphenyl) 4-[1-(2-methoxy-5-methylanilino)-1,3-dioxo-3-phenylpropan-2-yl]oxybenzenesulfinate is CCC(C)(C)c1ccc(OCCCNC(=O)NNc2nc(C(F)(F)F)nc3ccccc23)c(C(C)(C)CC)c1.CCCCCCCCn1c(C)c(C2(c3ccc(N(CCCCCC)CCCCCC)cc3C)OC(O)c3nccnc32)c2ccccc21.COc1ccc(C)cc1NC(=O)C(Oc1ccc(S(=O)Oc2ccc(O)cc2)cc1)C(=O)c1ccccc1.[C-]#[N+]c1cn2[nH]c(-c3ccc(C)c(NS(=O)(=O)Oc4cc(C(C)(C)CC(C)(C)C)ccc4OCCCCCCCC)c3)nc2c1C(=O)OC1C(C(C)(C)C)CC(C)CC1C(C)(C)C.c1ccc2n[nH]nc2c1.
What is the InChIKey of 2H-benzotriazole;1-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]urea;(2,6-ditert-butyl-4-methylcyclohexyl) 6-isocyano-2-[4-methyl-3-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfonylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;5-[4-(dihexylamino)-2-methylphenyl]-5-(2-methyl-1-octylindol-3-yl)-7H-furo[3,4-b]pyrazin-7-ol;(4-hydroxyphenyl) 4-[1-(2-methoxy-5-methylanilino)-1,3-dioxo-3-phenylpropan-2-yl]oxybenzenesulfinate?
The InChIKey is ANTCEGFQPWNEQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H75N5O6S.C42H60N4O2.C29H38F3N5O2.C29H25NO7S.C6H5N3/c1-16-17-18-19-20-21-26-60-41-25-24-36(51(13,14)32-48(4,5)6)30-42(41)62-63(58,59)55-39-29-35(23-22-34(39)3)45-53-46-43(40(52-15)31-56(46)54-45)47(57)61-44-37(49(7,8)9)27-33(2)28-38(44)50(10,11)12;1-6-9-12-15-16-21-30-46-33(5)38(35-22-17-18-23-37(35)46)42(40-39(41(47)48-42)43-26-27-44-40)36-25-24-34(31-32(36)4)45(28-19-13-10-7-2)29-20-14-11-8-3;1-7-27(3,4)19-14-15-23(21(18-19)28(5,6)8-2)39-17-11-16-33-26(38)37-36-24-20-12-9-10-13-22(20)34-25(35-24)29(30,31)32;1-19-8-17-26(35-2)25(18-19)30-29(33)28(27(32)20-6-4-3-5-7-20)36-22-13-15-24(16-14-22)38(34)37-23-11-9-21(31)10-12-23;1-2-4-6-5(3-1)7-9-8-6/h22-25,29-31,33,37-38,44,55H,16-21,26-28,32H2,1-14H3,(H,53,54);17-18,22-27,31,41,47H,6-16,19-21,28-30H2,1-5H3;9-10,12-15,18H,7-8,11,16-17H2,1-6H3,(H2,33,37,38)(H,34,35,36);3-18,28,31H,1-2H3,(H,30,33);1-4H,(H,7,8,9).
What are the key properties of 2H-benzotriazole;1-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]urea;(2,6-ditert-butyl-4-methylcyclohexyl) 6-isocyano-2-[4-methyl-3-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfonylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;5-[4-(dihexylamino)-2-methylphenyl]-5-(2-methyl-1-octylindol-3-yl)-7H-furo[3,4-b]pyrazin-7-ol;(4-hydroxyphenyl) 4-[1-(2-methoxy-5-methylanilino)-1,3-dioxo-3-phenylpropan-2-yl]oxybenzenesulfinate?
2H-benzotriazole;1-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]urea;(2,6-ditert-butyl-4-methylcyclohexyl) 6-isocyano-2-[4-methyl-3-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfonylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;5-[4-(dihexylamino)-2-methylphenyl]-5-(2-methyl-1-octylindol-3-yl)-7H-furo[3,4-b]pyrazin-7-ol;(4-hydroxyphenyl) 4-[1-(2-methoxy-5-methylanilino)-1,3-dioxo-3-phenylpropan-2-yl]oxybenzenesulfinate has a molecular weight of 2735.59 g/mol, XLogP of 37.50, 58 rotatable bonds, 9 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-benzotriazole;1-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]urea;(2,6-ditert-butyl-4-methylcyclohexyl) 6-isocyano-2-[4-methyl-3-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfonylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;5-[4-(dihexylamino)-2-methylphenyl]-5-(2-methyl-1-octylindol-3-yl)-7H-furo[3,4-b]pyrazin-7-ol;(4-hydroxyphenyl) 4-[1-(2-methoxy-5-methylanilino)-1,3-dioxo-3-phenylpropan-2-yl]oxybenzenesulfinate is sourced from PubChem (CID 91062654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).