tert-butyl 3,5-bis[(6-amino-2-pyridinyl)carbamoyl]benzoate;tert-butyl 3,9,17,42-tetraoxo-19,40-dioxa-2,10,16,43,48,49-hexazaoctacyclo[42.3.1.14,8.111,15.020,29.023,28.030,39.031,36]pentaconta-1(47),4(50),5,7,11,13,15(49),20(29),21,23,25,27,30(39),31,33,35,37,44(48),45-nonadecaene-6-carboxylate;2-[1-[2-(2-chloro-2-oxoethoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl chloride;5-[(2-methylpropan-2-yl)oxycarbonyl]benzene-1,3-dicarboxylic acid

C107H92Cl2N12O22 — CID 159937972

About tert-butyl 3,5-bis[(6-amino-2-pyridinyl)carbamoyl]benzoate;tert-butyl 3,9,17,42-tetraoxo-19,40-dioxa-2,10,16,43,48,49-hexazaoctacyclo[42.3.1.14,8.111,15.020,29.023,28.030,39.031,36]pentaconta-1(47),4(50),5,7,11,13,15(49),20(29),21,23,25,27,30(39),31,33,35,37,44(48),45-nonadecaene-6-carboxylate;2-[1-[2-(2-chloro-2-oxoethoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl chloride;5-[(2-methylpropan-2-yl)oxycarbonyl]benzene-1,3-dicarboxylic acid

tert-butyl 3,5-bis[(6-amino-2-pyridinyl)carbamoyl]benzoate;tert-butyl 3,9,17,42-tetraoxo-19,40-dioxa-2,10,16,43,48,49-hexazaoctacyclo[42.3.1.14,8.111,15.020,29.023,28.030,39.031,36]pentaconta-1(47),4(50),5,7,11,13,15(49),20(29),21,23,25,27,30(39),31,33,35,37,44(48),45-nonadecaene-6-carboxylate;2-[1-[2-(2-chloro-2-oxoethoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl chloride;5-[(2-methylpropan-2-yl)oxycarbonyl]benzene-1,3-dicarboxylic acid (PubChem CID 159937972) has the molecular formula C107H92Cl2N12O22 and a molecular weight of 1968.88 g/mol. Its IUPAC name is tert-butyl 3,5-bis[(6-amino-2-pyridinyl)carbamoyl]benzoate;tert-butyl 3,9,17,42-tetraoxo-19,40-dioxa-2,10,16,43,48,49-hexazaoctacyclo[42.3.1.14,8.111,15.020,29.023,28.030,39.031,36]pentaconta-1(47),4(50),5,7,11,13,15(49),20(29),21,23,25,27,30(39),31,33,35,37,44(48),45-nonadecaene-6-carboxylate;2-[1-[2-(2-chloro-2-oxoethoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl chloride;5-[(2-methylpropan-2-yl)oxycarbonyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

• Compound Name: tert-butyl 3,5-bis[(6-amino-2-pyridinyl)carbamoyl]benzoate;tert-butyl 3,9,17,42-tetraoxo-19,40-dioxa-2,10,16,43,48,49-hexazaoctacyclo[42.3.1.14,8.111,15.020,29.023,28.030,39.031,36]pentaconta-1(47),4(50),5,7,11,13,15(49),20(29),21,23,25,27,30(39),31,33,35,37,44(48),45-nonadecaene-6-carboxylate;2-[1-[2-(2-chloro-2-oxoethoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl chloride;5-[(2-methylpropan-2-yl)oxycarbonyl]benzene-1,3-dicarboxylic acid
• PubChem CID: 159937972
• Molecular Formula: C107H92Cl2N12O22
• Molecular Weight: 1968.88 g/mol
• Exact Mass: 1966.58
• IUPAC Name: tert-butyl 3,5-bis[(6-amino-2-pyridinyl)carbamoyl]benzoate;tert-butyl 3,9,17,42-tetraoxo-19,40-dioxa-2,10,16,43,48,49-hexazaoctacyclo[42.3.1.14,8.111,15.020,29.023,28.030,39.031,36]pentaconta-1(47),4(50),5,7,11,13,15(49),20(29),21,23,25,27,30(39),31,33,35,37,44(48),45-nonadecaene-6-carboxylate;2-[1-[2-(2-chloro-2-oxoethoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl chloride;5-[(2-methylpropan-2-yl)oxycarbonyl]benzene-1,3-dicarboxylic acid
• SMILES: CC(C)(C)OC(=O)c1cc(C(=O)Nc2cccc(N)n2)cc(C(=O)Nc2cccc(N)n2)c1.CC(C)(C)OC(=O)c1cc(C(=O)O)cc(C(=O)O)c1.CC(C)(C)OC(=O)c1cc2cc(c1)C(=O)Nc1cccc(n1)NC(=O)COc1ccc3ccccc3c1-c1c(ccc3ccccc13)OCC(=O)Nc1cccc(n1)NC2=O.O=C(Cl)COc1ccc2ccccc2c1-c1c(OCC(=O)Cl)ccc2ccccc12
• InChI: InChI=1S/C47H38N6O8.C24H16Cl2O4.C23H24N6O4.C13H14O6/c1-47(2,3)61-46(58)31-23-29-22-30(24-31)45(57)53-39-17-9-15-37(49-39)51-41(55)26-60-35-21-19-28-11-5-7-13-33(28)43(35)42-32-12-6-4-10-27(32)18-20-34(42)59-25-40(54)50-36-14-8-16-38(48-36)52-44(29)56;25-21(27)13-29-19-11-9-15-5-1-3-7-17(15)23(19)24-18-8-4-2-6-16(18)10-12-20(24)30-14-22(26)28;1-23(2,3)33-22(32)15-11-13(20(30)28-18-8-4-6-16(24)26-18)10-14(12-15)21(31)29-19-9-5-7-17(25)27-19;1-13(2,3)19-12(18)9-5-7(10(14)15)4-8(6-9)11(16)17/h4-24H,25-26H2,1-3H3,(H2,48,50,52,54,56)(H2,49,51,53,55,57);1-12H,13-14H2;4-12H,1-3H3,(H3,24,26,28,30)(H3,25,27,29,31);4-6H,1-3H3,(H,14,15)(H,16,17)
• InChIKey: OAMRPDPYWXSSBX-UHFFFAOYSA-N
• XLogP: 19.35
• TPSA: 502.76 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 26
• Rotatable Bonds: 16
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1968.88
LogP ≤ 5	19.35
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,5-bis[(6-amino-2-pyridinyl)carbamoyl]benzoate;tert-butyl 3,9,17,42-tetraoxo-19,40-dioxa-2,10,16,43,48,49-hexazaoctacyclo[42.3.1.14,8.111,15.020,29.023,28.030,39.031,36]pentaconta-1(47),4(50),5,7,11,13,15(49),20(29),21,23,25,27,30(39),31,33,35,37,44(48),45-nonadecaene-6-carboxylate;2-[1-[2-(2-chloro-2-oxoethoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl chloride;5-[(2-methylpropan-2-yl)oxycarbonyl]benzene-1,3-dicarboxylic acid?

The IUPAC name of tert-butyl 3,5-bis[(6-amino-2-pyridinyl)carbamoyl]benzoate;tert-butyl 3,9,17,42-tetraoxo-19,40-dioxa-2,10,16,43,48,49-hexazaoctacyclo[42.3.1.14,8.111,15.020,29.023,28.030,39.031,36]pentaconta-1(47),4(50),5,7,11,13,15(49),20(29),21,23,25,27,30(39),31,33,35,37,44(48),45-nonadecaene-6-carboxylate;2-[1-[2-(2-chloro-2-oxoethoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl chloride;5-[(2-methylpropan-2-yl)oxycarbonyl]benzene-1,3-dicarboxylic acid (CID 159937972) is tert-butyl 3,5-bis[(6-amino-2-pyridinyl)carbamoyl]benzoate;tert-butyl 3,9,17,42-tetraoxo-19,40-dioxa-2,10,16,43,48,49-hexazaoctacyclo[42.3.1.14,8.111,15.020,29.023,28.030,39.031,36]pentaconta-1(47),4(50),5,7,11,13,15(49),20(29),21,23,25,27,30(39),31,33,35,37,44(48),45-nonadecaene-6-carboxylate;2-[1-[2-(2-chloro-2-oxoethoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl chloride;5-[(2-methylpropan-2-yl)oxycarbonyl]benzene-1,3-dicarboxylic acid.

What is the SMILES notation for tert-butyl 3,5-bis[(6-amino-2-pyridinyl)carbamoyl]benzoate;tert-butyl 3,9,17,42-tetraoxo-19,40-dioxa-2,10,16,43,48,49-hexazaoctacyclo[42.3.1.14,8.111,15.020,29.023,28.030,39.031,36]pentaconta-1(47),4(50),5,7,11,13,15(49),20(29),21,23,25,27,30(39),31,33,35,37,44(48),45-nonadecaene-6-carboxylate;2-[1-[2-(2-chloro-2-oxoethoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl chloride;5-[(2-methylpropan-2-yl)oxycarbonyl]benzene-1,3-dicarboxylic acid?

The canonical SMILES for tert-butyl 3,5-bis[(6-amino-2-pyridinyl)carbamoyl]benzoate;tert-butyl 3,9,17,42-tetraoxo-19,40-dioxa-2,10,16,43,48,49-hexazaoctacyclo[42.3.1.14,8.111,15.020,29.023,28.030,39.031,36]pentaconta-1(47),4(50),5,7,11,13,15(49),20(29),21,23,25,27,30(39),31,33,35,37,44(48),45-nonadecaene-6-carboxylate;2-[1-[2-(2-chloro-2-oxoethoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl chloride;5-[(2-methylpropan-2-yl)oxycarbonyl]benzene-1,3-dicarboxylic acid is CC(C)(C)OC(=O)c1cc(C(=O)Nc2cccc(N)n2)cc(C(=O)Nc2cccc(N)n2)c1.CC(C)(C)OC(=O)c1cc(C(=O)O)cc(C(=O)O)c1.CC(C)(C)OC(=O)c1cc2cc(c1)C(=O)Nc1cccc(n1)NC(=O)COc1ccc3ccccc3c1-c1c(ccc3ccccc13)OCC(=O)Nc1cccc(n1)NC2=O.O=C(Cl)COc1ccc2ccccc2c1-c1c(OCC(=O)Cl)ccc2ccccc12.

What is the InChIKey of tert-butyl 3,5-bis[(6-amino-2-pyridinyl)carbamoyl]benzoate;tert-butyl 3,9,17,42-tetraoxo-19,40-dioxa-2,10,16,43,48,49-hexazaoctacyclo[42.3.1.14,8.111,15.020,29.023,28.030,39.031,36]pentaconta-1(47),4(50),5,7,11,13,15(49),20(29),21,23,25,27,30(39),31,33,35,37,44(48),45-nonadecaene-6-carboxylate;2-[1-[2-(2-chloro-2-oxoethoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl chloride;5-[(2-methylpropan-2-yl)oxycarbonyl]benzene-1,3-dicarboxylic acid?

The InChIKey is OAMRPDPYWXSSBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H38N6O8.C24H16Cl2O4.C23H24N6O4.C13H14O6/c1-47(2,3)61-46(58)31-23-29-22-30(24-31)45(57)53-39-17-9-15-37(49-39)51-41(55)26-60-35-21-19-28-11-5-7-13-33(28)43(35)42-32-12-6-4-10-27(32)18-20-34(42)59-25-40(54)50-36-14-8-16-38(48-36)52-44(29)56;25-21(27)13-29-19-11-9-15-5-1-3-7-17(15)23(19)24-18-8-4-2-6-16(18)10-12-20(24)30-14-22(26)28;1-23(2,3)33-22(32)15-11-13(20(30)28-18-8-4-6-16(24)26-18)10-14(12-15)21(31)29-19-9-5-7-17(25)27-19;1-13(2,3)19-12(18)9-5-7(10(14)15)4-8(6-9)11(16)17/h4-24H,25-26H2,1-3H3,(H2,48,50,52,54,56)(H2,49,51,53,55,57);1-12H,13-14H2;4-12H,1-3H3,(H3,24,26,28,30)(H3,25,27,29,31);4-6H,1-3H3,(H,14,15)(H,16,17).

What are the key properties of tert-butyl 3,5-bis[(6-amino-2-pyridinyl)carbamoyl]benzoate;tert-butyl 3,9,17,42-tetraoxo-19,40-dioxa-2,10,16,43,48,49-hexazaoctacyclo[42.3.1.14,8.111,15.020,29.023,28.030,39.031,36]pentaconta-1(47),4(50),5,7,11,13,15(49),20(29),21,23,25,27,30(39),31,33,35,37,44(48),45-nonadecaene-6-carboxylate;2-[1-[2-(2-chloro-2-oxoethoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl chloride;5-[(2-methylpropan-2-yl)oxycarbonyl]benzene-1,3-dicarboxylic acid?

tert-butyl 3,5-bis[(6-amino-2-pyridinyl)carbamoyl]benzoate;tert-butyl 3,9,17,42-tetraoxo-19,40-dioxa-2,10,16,43,48,49-hexazaoctacyclo[42.3.1.14,8.111,15.020,29.023,28.030,39.031,36]pentaconta-1(47),4(50),5,7,11,13,15(49),20(29),21,23,25,27,30(39),31,33,35,37,44(48),45-nonadecaene-6-carboxylate;2-[1-[2-(2-chloro-2-oxoethoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl chloride;5-[(2-methylpropan-2-yl)oxycarbonyl]benzene-1,3-dicarboxylic acid has a molecular weight of 1968.88 g/mol, XLogP of 19.35, 16 rotatable bonds, 10 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3,5-bis[(6-amino-2-pyridinyl)carbamoyl]benzoate;tert-butyl 3,9,17,42-tetraoxo-19,40-dioxa-2,10,16,43,48,49-hexazaoctacyclo[42.3.1.14,8.111,15.020,29.023,28.030,39.031,36]pentaconta-1(47),4(50),5,7,11,13,15(49),20(29),21,23,25,27,30(39),31,33,35,37,44(48),45-nonadecaene-6-carboxylate;2-[1-[2-(2-chloro-2-oxoethoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl chloride;5-[(2-methylpropan-2-yl)oxycarbonyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 159937972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).