4-acetamido-N-[2-(2,4-dimethylphenoxy)ethyl]-3-[[2-(4-oxo-3-phenyl-5,6,7,8-tetrahydroquinazolin-2-yl)-2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]benzamide;N-[2-[1-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-2-(2-chloroanilino)-2-oxoethyl]-4-oxo-3-phenylquinazolin-8-yl]hexadecanamide;N-(2,5-dichloro-4-dodecylsulfonylphenyl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-(4-oxo-1-phenylquinazolin-2-yl)acetamide;ethyl 1-[2-[5-[1-(2-tert-butyl-4-methylphenoxy)propoxymethylamino]-2-methylanilino]-1-(5,5-diethyl-4,6-dioxo-1-phenylpyrimidin-2-yl)-2-oxoethyl]-1,2,4-triazole-3-carboxylate;ethyl 1-[2-(5-chloro-2-dodecoxyanilino)-2-oxo-1-(4-oxo-3,6-diphenylpyrrolo[3,4-d]pyrimidin-2-yl)ethyl]-5-methyltriazole-4-carboxylate

C216H243Cl4N33O29S2 — CID 160583646

IUPAC4-acetamido-N-[2-(2,4-dimethylphenoxy)ethyl]-3-[[2-(4-oxo-3-phenyl-5,6,7,8-tetrahydroquinazolin-2-yl)-2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]benzamide;N-[2-[1-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-2-(2-chloroanilino)-2-oxoethyl]-4-oxo-3-phenylquinazolin-8-yl]hexadecanamide;N-(2,5-dichloro-4-dodecylsulfonylphenyl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-(4-oxo-1-phenylquinazolin-2-yl)acetamide;ethyl 1-[2-[5-[1-(2-tert-butyl-4-methylphenoxy)propoxymethylamino]-2-methylanilino]-1-(5,5-diethyl-4,6-dioxo-1-phenylpyrimidin-2-yl)-2-oxoethyl]-1,2,4-triazole-3-carboxylate;ethyl 1-[2-(5-chloro-2-dodecoxyanilino)-2-oxo-1-(4-oxo-3,6-diphenylpyrrolo[3,4-d]pyrimidin-2-yl)ethyl]-5-methyltriazole-4-carboxylate
SMILESCC(=O)Nc1ccc(C(=O)NCCOc2ccc(C)cc2C)cc1NC(=O)C(Sc1nnnn1-c1ccccc1)c1nc2c(c(=O)n1-c1ccccc1)CCCC2.CCCCCCCCCCCCCCCC(=O)Nc1cccc2c(=O)n(-c3ccccc3)c(C(C(=O)Nc3ccccc3Cl)N3C(=O)CN(Cc4ccccc4)C3=O)nc12.CCCCCCCCCCCCOc1ccc(Cl)cc1NC(=O)C(c1nc2cn(-c3ccccc3)cc2c(=O)n1-c1ccccc1)n1nnc(C(=O)OCC)c1C.CCCCCCCCCCCCS(=O)(=O)c1cc(Cl)c(NC(=O)C(c2nc(=O)c3ccccc3n2-c2ccccc2)N2C(=O)OC(C)(C)C2=O)cc1Cl.CCOC(=O)c1ncn(C(C(=O)Nc2cc(NCOC(CC)Oc3ccc(C)cc3C(C)(C)C)ccc2C)C2=NC(=O)C(CC)(CC)C(=O)N2c2ccccc2)n1
InChIInChI=1S/C48H55ClN6O5.C44H50ClN7O5.C43H53N7O7.C42H41N9O5S.C39H44Cl2N4O7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-20-32-41(56)50-40-31-23-28-37-43(40)52-45(54(47(37)59)36-26-18-15-19-27-36)44(46(58)51-39-30-22-21-29-38(39)49)55-42(57)34-53(48(55)60)33-35-24-16-14-17-25-35;1-4-6-7-8-9-10-11-12-13-20-27-57-38-26-25-32(45)28-36(38)47-42(53)40(52-31(3)39(48-49-52)44(55)56-5-2)41-46-37-30-50(33-21-16-14-17-22-33)29-35(37)43(54)51(41)34-23-18-15-19-24-34;1-10-34(57-33-22-19-27(5)23-31(33)42(7,8)9)56-26-45-29-21-20-28(6)32(24-29)46-38(51)35(49-25-44-36(48-49)39(52)55-13-4)37-47-40(53)43(11-2,12-3)41(54)50(37)30-17-15-14-16-18-30;1-26-18-21-36(27(2)24-26)56-23-22-43-39(53)29-19-20-34(44-28(3)52)35(25-29)46-40(54)37(57-42-47-48-49-51(42)31-14-8-5-9-15-31)38-45-33-17-11-10-16-32(33)41(55)50(38)30-12-6-4-7-13-30;1-4-5-6-7-8-9-10-11-12-18-23-53(50,51)32-25-28(40)30(24-29(32)41)42-36(47)33(45-37(48)39(2,3)52-38(45)49)34-43-35(46)27-21-16-17-22-31(27)44(34)26-19-14-13-15-20-26/h14-19,21-31,44H,2-13,20,32-34H2,1H3,(H,50,56)(H,51,58);14-19,21-26,28-30,40H,4-13,20,27H2,1-3H3,(H,47,53);14-25,34-35,45H,10-13,26H2,1-9H3,(H,46,51);4-9,12-15,18-21,24-25,37H,10-11,16-17,22-23H2,1-3H3,(H,43,53)(H,44,52)(H,46,54);13-17,19-22,24-25,33H,4-12,18,23H2,1-3H3,(H,42,47)
InChIKeyRCCLDWKPBRTFGU-UHFFFAOYSA-N
MW3971.47 g/mol
LogP42.33
Rot. Bonds88

About 4-acetamido-N-[2-(2,4-dimethylphenoxy)ethyl]-3-[[2-(4-oxo-3-phenyl-5,6,7,8-tetrahydroquinazolin-2-yl)-2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]benzamide;N-[2-[1-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-2-(2-chloroanilino)-2-oxoethyl]-4-oxo-3-phenylquinazolin-8-yl]hexadecanamide;N-(2,5-dichloro-4-dodecylsulfonylphenyl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-(4-oxo-1-phenylquinazolin-2-yl)acetamide;ethyl 1-[2-[5-[1-(2-tert-butyl-4-methylphenoxy)propoxymethylamino]-2-methylanilino]-1-(5,5-diethyl-4,6-dioxo-1-phenylpyrimidin-2-yl)-2-oxoethyl]-1,2,4-triazole-3-carboxylate;ethyl 1-[2-(5-chloro-2-dodecoxyanilino)-2-oxo-1-(4-oxo-3,6-diphenylpyrrolo[3,4-d]pyrimidin-2-yl)ethyl]-5-methyltriazole-4-carboxylate

4-acetamido-N-[2-(2,4-dimethylphenoxy)ethyl]-3-[[2-(4-oxo-3-phenyl-5,6,7,8-tetrahydroquinazolin-2-yl)-2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]benzamide;N-[2-[1-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-2-(2-chloroanilino)-2-oxoethyl]-4-oxo-3-phenylquinazolin-8-yl]hexadecanamide;N-(2,5-dichloro-4-dodecylsulfonylphenyl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-(4-oxo-1-phenylquinazolin-2-yl)acetamide;ethyl 1-[2-[5-[1-(2-tert-butyl-4-methylphenoxy)propoxymethylamino]-2-methylanilino]-1-(5,5-diethyl-4,6-dioxo-1-phenylpyrimidin-2-yl)-2-oxoethyl]-1,2,4-triazole-3-carboxylate;ethyl 1-[2-(5-chloro-2-dodecoxyanilino)-2-oxo-1-(4-oxo-3,6-diphenylpyrrolo[3,4-d]pyrimidin-2-yl)ethyl]-5-methyltriazole-4-carboxylate (PubChem CID 160583646) has the molecular formula C216H243Cl4N33O29S2 and a molecular weight of 3971.47 g/mol. Its IUPAC name is 4-acetamido-N-[2-(2,4-dimethylphenoxy)ethyl]-3-[[2-(4-oxo-3-phenyl-5,6,7,8-tetrahydroquinazolin-2-yl)-2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]benzamide;N-[2-[1-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-2-(2-chloroanilino)-2-oxoethyl]-4-oxo-3-phenylquinazolin-8-yl]hexadecanamide;N-(2,5-dichloro-4-dodecylsulfonylphenyl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-(4-oxo-1-phenylquinazolin-2-yl)acetamide;ethyl 1-[2-[5-[1-(2-tert-butyl-4-methylphenoxy)propoxymethylamino]-2-methylanilino]-1-(5,5-diethyl-4,6-dioxo-1-phenylpyrimidin-2-yl)-2-oxoethyl]-1,2,4-triazole-3-carboxylate;ethyl 1-[2-(5-chloro-2-dodecoxyanilino)-2-oxo-1-(4-oxo-3,6-diphenylpyrrolo[3,4-d]pyrimidin-2-yl)ethyl]-5-methyltriazole-4-carboxylate.

Molecular Properties

Compound Name4-acetamido-N-[2-(2,4-dimethylphenoxy)ethyl]-3-[[2-(4-oxo-3-phenyl-5,6,7,8-tetrahydroquinazolin-2-yl)-2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]benzamide;N-[2-[1-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-2-(2-chloroanilino)-2-oxoethyl]-4-oxo-3-phenylquinazolin-8-yl]hexadecanamide;N-(2,5-dichloro-4-dodecylsulfonylphenyl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-(4-oxo-1-phenylquinazolin-2-yl)acetamide;ethyl 1-[2-[5-[1-(2-tert-butyl-4-methylphenoxy)propoxymethylamino]-2-methylanilino]-1-(5,5-diethyl-4,6-dioxo-1-phenylpyrimidin-2-yl)-2-oxoethyl]-1,2,4-triazole-3-carboxylate;ethyl 1-[2-(5-chloro-2-dodecoxyanilino)-2-oxo-1-(4-oxo-3,6-diphenylpyrrolo[3,4-d]pyrimidin-2-yl)ethyl]-5-methyltriazole-4-carboxylate
PubChem CID160583646
Molecular FormulaC216H243Cl4N33O29S2
Molecular Weight3971.47 g/mol
Exact Mass3966.68
IUPAC Name4-acetamido-N-[2-(2,4-dimethylphenoxy)ethyl]-3-[[2-(4-oxo-3-phenyl-5,6,7,8-tetrahydroquinazolin-2-yl)-2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]benzamide;N-[2-[1-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-2-(2-chloroanilino)-2-oxoethyl]-4-oxo-3-phenylquinazolin-8-yl]hexadecanamide;N-(2,5-dichloro-4-dodecylsulfonylphenyl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-(4-oxo-1-phenylquinazolin-2-yl)acetamide;ethyl 1-[2-[5-[1-(2-tert-butyl-4-methylphenoxy)propoxymethylamino]-2-methylanilino]-1-(5,5-diethyl-4,6-dioxo-1-phenylpyrimidin-2-yl)-2-oxoethyl]-1,2,4-triazole-3-carboxylate;ethyl 1-[2-(5-chloro-2-dodecoxyanilino)-2-oxo-1-(4-oxo-3,6-diphenylpyrrolo[3,4-d]pyrimidin-2-yl)ethyl]-5-methyltriazole-4-carboxylate
SMILESCC(=O)Nc1ccc(C(=O)NCCOc2ccc(C)cc2C)cc1NC(=O)C(Sc1nnnn1-c1ccccc1)c1nc2c(c(=O)n1-c1ccccc1)CCCC2.CCCCCCCCCCCCCCCC(=O)Nc1cccc2c(=O)n(-c3ccccc3)c(C(C(=O)Nc3ccccc3Cl)N3C(=O)CN(Cc4ccccc4)C3=O)nc12.CCCCCCCCCCCCOc1ccc(Cl)cc1NC(=O)C(c1nc2cn(-c3ccccc3)cc2c(=O)n1-c1ccccc1)n1nnc(C(=O)OCC)c1C.CCCCCCCCCCCCS(=O)(=O)c1cc(Cl)c(NC(=O)C(c2nc(=O)c3ccccc3n2-c2ccccc2)N2C(=O)OC(C)(C)C2=O)cc1Cl.CCOC(=O)c1ncn(C(C(=O)Nc2cc(NCOC(CC)Oc3ccc(C)cc3C(C)(C)C)ccc2C)C2=NC(=O)C(CC)(CC)C(=O)N2c2ccccc2)n1
InChIInChI=1S/C48H55ClN6O5.C44H50ClN7O5.C43H53N7O7.C42H41N9O5S.C39H44Cl2N4O7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-20-32-41(56)50-40-31-23-28-37-43(40)52-45(54(47(37)59)36-26-18-15-19-27-36)44(46(58)51-39-30-22-21-29-38(39)49)55-42(57)34-53(48(55)60)33-35-24-16-14-17-25-35;1-4-6-7-8-9-10-11-12-13-20-27-57-38-26-25-32(45)28-36(38)47-42(53)40(52-31(3)39(48-49-52)44(55)56-5-2)41-46-37-30-50(33-21-16-14-17-22-33)29-35(37)43(54)51(41)34-23-18-15-19-24-34;1-10-34(57-33-22-19-27(5)23-31(33)42(7,8)9)56-26-45-29-21-20-28(6)32(24-29)46-38(51)35(49-25-44-36(48-49)39(52)55-13-4)37-47-40(53)43(11-2,12-3)41(54)50(37)30-17-15-14-16-18-30;1-26-18-21-36(27(2)24-26)56-23-22-43-39(53)29-19-20-34(44-28(3)52)35(25-29)46-40(54)37(57-42-47-48-49-51(42)31-14-8-5-9-15-31)38-45-33-17-11-10-16-32(33)41(55)50(38)30-12-6-4-7-13-30;1-4-5-6-7-8-9-10-11-12-18-23-53(50,51)32-25-28(40)30(24-29(32)41)42-36(47)33(45-37(48)39(2,3)52-38(45)49)34-43-35(46)27-21-16-17-22-31(27)44(34)26-19-14-13-15-20-26/h14-19,21-31,44H,2-13,20,32-34H2,1H3,(H,50,56)(H,51,58);14-19,21-26,28-30,40H,4-13,20,27H2,1-3H3,(H,47,53);14-25,34-35,45H,10-13,26H2,1-9H3,(H,46,51);4-9,12-15,18-21,24-25,37H,10-11,16-17,22-23H2,1-3H3,(H,43,53)(H,44,52)(H,46,54);13-17,19-22,24-25,33H,4-12,18,23H2,1-3H3,(H,42,47)
InChIKeyRCCLDWKPBRTFGU-UHFFFAOYSA-N
XLogP42.33
TPSA754.97 Ų
H-Bond Donors9
H-Bond Acceptors50
Rotatable Bonds88
Heavy Atoms284
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003971.47
LogP ≤ 542.33
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1050

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Analyze 4-acetamido-N-[2-(2,4-dimethylphenoxy)ethyl]-3-[[2-(4-oxo-3-phenyl-5,6,7,8-tetrahydroquinazolin-2-yl)-2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]benzamide;N-[2-[1-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-2-(2-chloroanilino)-2-oxoethyl]-4-oxo-3-phenylquinazolin-8-yl]hexadecanamide;N-(2,5-dichloro-4-dodecylsulfonylphenyl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-(4-oxo-1-phenylquinazolin-2-yl)acetamide;ethyl 1-[2-[5-[1-(2-tert-butyl-4-methylphenoxy)propoxymethylamino]-2-methylanilino]-1-(5,5-diethyl-4,6-dioxo-1-phenylpyrimidin-2-yl)-2-oxoethyl]-1,2,4-triazole-3-carboxylate;ethyl 1-[2-(5-chloro-2-dodecoxyanilino)-2-oxo-1-(4-oxo-3,6-diphenylpyrrolo[3,4-d]pyrimidin-2-yl)ethyl]-5-methyltriazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-acetamido-N-[2-(2,4-dimethylphenoxy)ethyl]-3-[[2-(4-oxo-3-phenyl-5,6,7,8-tetrahydroquinazolin-2-yl)-2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]benzamide;N-[2-[1-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-2-(2-chloroanilino)-2-oxoethyl]-4-oxo-3-phenylquinazolin-8-yl]hexadecanamide;N-(2,5-dichloro-4-dodecylsulfonylphenyl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-(4-oxo-1-phenylquinazolin-2-yl)acetamide;ethyl 1-[2-[5-[1-(2-tert-butyl-4-methylphenoxy)propoxymethylamino]-2-methylanilino]-1-(5,5-diethyl-4,6-dioxo-1-phenylpyrimidin-2-yl)-2-oxoethyl]-1,2,4-triazole-3-carboxylate;ethyl 1-[2-(5-chloro-2-dodecoxyanilino)-2-oxo-1-(4-oxo-3,6-diphenylpyrrolo[3,4-d]pyrimidin-2-yl)ethyl]-5-methyltriazole-4-carboxylate?
The IUPAC name of 4-acetamido-N-[2-(2,4-dimethylphenoxy)ethyl]-3-[[2-(4-oxo-3-phenyl-5,6,7,8-tetrahydroquinazolin-2-yl)-2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]benzamide;N-[2-[1-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-2-(2-chloroanilino)-2-oxoethyl]-4-oxo-3-phenylquinazolin-8-yl]hexadecanamide;N-(2,5-dichloro-4-dodecylsulfonylphenyl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-(4-oxo-1-phenylquinazolin-2-yl)acetamide;ethyl 1-[2-[5-[1-(2-tert-butyl-4-methylphenoxy)propoxymethylamino]-2-methylanilino]-1-(5,5-diethyl-4,6-dioxo-1-phenylpyrimidin-2-yl)-2-oxoethyl]-1,2,4-triazole-3-carboxylate;ethyl 1-[2-(5-chloro-2-dodecoxyanilino)-2-oxo-1-(4-oxo-3,6-diphenylpyrrolo[3,4-d]pyrimidin-2-yl)ethyl]-5-methyltriazole-4-carboxylate (CID 160583646) is 4-acetamido-N-[2-(2,4-dimethylphenoxy)ethyl]-3-[[2-(4-oxo-3-phenyl-5,6,7,8-tetrahydroquinazolin-2-yl)-2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]benzamide;N-[2-[1-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-2-(2-chloroanilino)-2-oxoethyl]-4-oxo-3-phenylquinazolin-8-yl]hexadecanamide;N-(2,5-dichloro-4-dodecylsulfonylphenyl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-(4-oxo-1-phenylquinazolin-2-yl)acetamide;ethyl 1-[2-[5-[1-(2-tert-butyl-4-methylphenoxy)propoxymethylamino]-2-methylanilino]-1-(5,5-diethyl-4,6-dioxo-1-phenylpyrimidin-2-yl)-2-oxoethyl]-1,2,4-triazole-3-carboxylate;ethyl 1-[2-(5-chloro-2-dodecoxyanilino)-2-oxo-1-(4-oxo-3,6-diphenylpyrrolo[3,4-d]pyrimidin-2-yl)ethyl]-5-methyltriazole-4-carboxylate.
What is the SMILES notation for 4-acetamido-N-[2-(2,4-dimethylphenoxy)ethyl]-3-[[2-(4-oxo-3-phenyl-5,6,7,8-tetrahydroquinazolin-2-yl)-2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]benzamide;N-[2-[1-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-2-(2-chloroanilino)-2-oxoethyl]-4-oxo-3-phenylquinazolin-8-yl]hexadecanamide;N-(2,5-dichloro-4-dodecylsulfonylphenyl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-(4-oxo-1-phenylquinazolin-2-yl)acetamide;ethyl 1-[2-[5-[1-(2-tert-butyl-4-methylphenoxy)propoxymethylamino]-2-methylanilino]-1-(5,5-diethyl-4,6-dioxo-1-phenylpyrimidin-2-yl)-2-oxoethyl]-1,2,4-triazole-3-carboxylate;ethyl 1-[2-(5-chloro-2-dodecoxyanilino)-2-oxo-1-(4-oxo-3,6-diphenylpyrrolo[3,4-d]pyrimidin-2-yl)ethyl]-5-methyltriazole-4-carboxylate?
The canonical SMILES for 4-acetamido-N-[2-(2,4-dimethylphenoxy)ethyl]-3-[[2-(4-oxo-3-phenyl-5,6,7,8-tetrahydroquinazolin-2-yl)-2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]benzamide;N-[2-[1-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-2-(2-chloroanilino)-2-oxoethyl]-4-oxo-3-phenylquinazolin-8-yl]hexadecanamide;N-(2,5-dichloro-4-dodecylsulfonylphenyl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-(4-oxo-1-phenylquinazolin-2-yl)acetamide;ethyl 1-[2-[5-[1-(2-tert-butyl-4-methylphenoxy)propoxymethylamino]-2-methylanilino]-1-(5,5-diethyl-4,6-dioxo-1-phenylpyrimidin-2-yl)-2-oxoethyl]-1,2,4-triazole-3-carboxylate;ethyl 1-[2-(5-chloro-2-dodecoxyanilino)-2-oxo-1-(4-oxo-3,6-diphenylpyrrolo[3,4-d]pyrimidin-2-yl)ethyl]-5-methyltriazole-4-carboxylate is CC(=O)Nc1ccc(C(=O)NCCOc2ccc(C)cc2C)cc1NC(=O)C(Sc1nnnn1-c1ccccc1)c1nc2c(c(=O)n1-c1ccccc1)CCCC2.CCCCCCCCCCCCCCCC(=O)Nc1cccc2c(=O)n(-c3ccccc3)c(C(C(=O)Nc3ccccc3Cl)N3C(=O)CN(Cc4ccccc4)C3=O)nc12.CCCCCCCCCCCCOc1ccc(Cl)cc1NC(=O)C(c1nc2cn(-c3ccccc3)cc2c(=O)n1-c1ccccc1)n1nnc(C(=O)OCC)c1C.CCCCCCCCCCCCS(=O)(=O)c1cc(Cl)c(NC(=O)C(c2nc(=O)c3ccccc3n2-c2ccccc2)N2C(=O)OC(C)(C)C2=O)cc1Cl.CCOC(=O)c1ncn(C(C(=O)Nc2cc(NCOC(CC)Oc3ccc(C)cc3C(C)(C)C)ccc2C)C2=NC(=O)C(CC)(CC)C(=O)N2c2ccccc2)n1.
What is the InChIKey of 4-acetamido-N-[2-(2,4-dimethylphenoxy)ethyl]-3-[[2-(4-oxo-3-phenyl-5,6,7,8-tetrahydroquinazolin-2-yl)-2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]benzamide;N-[2-[1-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-2-(2-chloroanilino)-2-oxoethyl]-4-oxo-3-phenylquinazolin-8-yl]hexadecanamide;N-(2,5-dichloro-4-dodecylsulfonylphenyl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-(4-oxo-1-phenylquinazolin-2-yl)acetamide;ethyl 1-[2-[5-[1-(2-tert-butyl-4-methylphenoxy)propoxymethylamino]-2-methylanilino]-1-(5,5-diethyl-4,6-dioxo-1-phenylpyrimidin-2-yl)-2-oxoethyl]-1,2,4-triazole-3-carboxylate;ethyl 1-[2-(5-chloro-2-dodecoxyanilino)-2-oxo-1-(4-oxo-3,6-diphenylpyrrolo[3,4-d]pyrimidin-2-yl)ethyl]-5-methyltriazole-4-carboxylate?
The InChIKey is RCCLDWKPBRTFGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H55ClN6O5.C44H50ClN7O5.C43H53N7O7.C42H41N9O5S.C39H44Cl2N4O7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-20-32-41(56)50-40-31-23-28-37-43(40)52-45(54(47(37)59)36-26-18-15-19-27-36)44(46(58)51-39-30-22-21-29-38(39)49)55-42(57)34-53(48(55)60)33-35-24-16-14-17-25-35;1-4-6-7-8-9-10-11-12-13-20-27-57-38-26-25-32(45)28-36(38)47-42(53)40(52-31(3)39(48-49-52)44(55)56-5-2)41-46-37-30-50(33-21-16-14-17-22-33)29-35(37)43(54)51(41)34-23-18-15-19-24-34;1-10-34(57-33-22-19-27(5)23-31(33)42(7,8)9)56-26-45-29-21-20-28(6)32(24-29)46-38(51)35(49-25-44-36(48-49)39(52)55-13-4)37-47-40(53)43(11-2,12-3)41(54)50(37)30-17-15-14-16-18-30;1-26-18-21-36(27(2)24-26)56-23-22-43-39(53)29-19-20-34(44-28(3)52)35(25-29)46-40(54)37(57-42-47-48-49-51(42)31-14-8-5-9-15-31)38-45-33-17-11-10-16-32(33)41(55)50(38)30-12-6-4-7-13-30;1-4-5-6-7-8-9-10-11-12-18-23-53(50,51)32-25-28(40)30(24-29(32)41)42-36(47)33(45-37(48)39(2,3)52-38(45)49)34-43-35(46)27-21-16-17-22-31(27)44(34)26-19-14-13-15-20-26/h14-19,21-31,44H,2-13,20,32-34H2,1H3,(H,50,56)(H,51,58);14-19,21-26,28-30,40H,4-13,20,27H2,1-3H3,(H,47,53);14-25,34-35,45H,10-13,26H2,1-9H3,(H,46,51);4-9,12-15,18-21,24-25,37H,10-11,16-17,22-23H2,1-3H3,(H,43,53)(H,44,52)(H,46,54);13-17,19-22,24-25,33H,4-12,18,23H2,1-3H3,(H,42,47).
What are the key properties of 4-acetamido-N-[2-(2,4-dimethylphenoxy)ethyl]-3-[[2-(4-oxo-3-phenyl-5,6,7,8-tetrahydroquinazolin-2-yl)-2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]benzamide;N-[2-[1-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-2-(2-chloroanilino)-2-oxoethyl]-4-oxo-3-phenylquinazolin-8-yl]hexadecanamide;N-(2,5-dichloro-4-dodecylsulfonylphenyl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-(4-oxo-1-phenylquinazolin-2-yl)acetamide;ethyl 1-[2-[5-[1-(2-tert-butyl-4-methylphenoxy)propoxymethylamino]-2-methylanilino]-1-(5,5-diethyl-4,6-dioxo-1-phenylpyrimidin-2-yl)-2-oxoethyl]-1,2,4-triazole-3-carboxylate;ethyl 1-[2-(5-chloro-2-dodecoxyanilino)-2-oxo-1-(4-oxo-3,6-diphenylpyrrolo[3,4-d]pyrimidin-2-yl)ethyl]-5-methyltriazole-4-carboxylate?
4-acetamido-N-[2-(2,4-dimethylphenoxy)ethyl]-3-[[2-(4-oxo-3-phenyl-5,6,7,8-tetrahydroquinazolin-2-yl)-2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]benzamide;N-[2-[1-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-2-(2-chloroanilino)-2-oxoethyl]-4-oxo-3-phenylquinazolin-8-yl]hexadecanamide;N-(2,5-dichloro-4-dodecylsulfonylphenyl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-(4-oxo-1-phenylquinazolin-2-yl)acetamide;ethyl 1-[2-[5-[1-(2-tert-butyl-4-methylphenoxy)propoxymethylamino]-2-methylanilino]-1-(5,5-diethyl-4,6-dioxo-1-phenylpyrimidin-2-yl)-2-oxoethyl]-1,2,4-triazole-3-carboxylate;ethyl 1-[2-(5-chloro-2-dodecoxyanilino)-2-oxo-1-(4-oxo-3,6-diphenylpyrrolo[3,4-d]pyrimidin-2-yl)ethyl]-5-methyltriazole-4-carboxylate has a molecular weight of 3971.47 g/mol, XLogP of 42.33, 88 rotatable bonds, 9 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-N-[2-(2,4-dimethylphenoxy)ethyl]-3-[[2-(4-oxo-3-phenyl-5,6,7,8-tetrahydroquinazolin-2-yl)-2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]benzamide;N-[2-[1-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-2-(2-chloroanilino)-2-oxoethyl]-4-oxo-3-phenylquinazolin-8-yl]hexadecanamide;N-(2,5-dichloro-4-dodecylsulfonylphenyl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-(4-oxo-1-phenylquinazolin-2-yl)acetamide;ethyl 1-[2-[5-[1-(2-tert-butyl-4-methylphenoxy)propoxymethylamino]-2-methylanilino]-1-(5,5-diethyl-4,6-dioxo-1-phenylpyrimidin-2-yl)-2-oxoethyl]-1,2,4-triazole-3-carboxylate;ethyl 1-[2-(5-chloro-2-dodecoxyanilino)-2-oxo-1-(4-oxo-3,6-diphenylpyrrolo[3,4-d]pyrimidin-2-yl)ethyl]-5-methyltriazole-4-carboxylate is sourced from PubChem (CID 160583646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).