[2-[2-[[3,5-bis(methanesulfonamido)benzoyl]amino]ethyl]-5-isocyano-6-(trifluoromethyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-7-yl] N,N-dimethylcarbamate;[2-[5-chloro-2-(methanesulfonamido)phenyl]-7-cyano-6-[[4-(methanesulfonamido)phenyl]methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2-octyldecyl carbonate;[7-cyano-6-isocyano-3-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,1-c][1,2,4]triazol-5-yl] N,N-dimethylcarbamate;[7-(dimethylcarbamoyl)-6-isocyano-2-[2-(methanesulfonamido)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-dioctylcarbamate;N-[4-[4-[2-(2,4-dimethylphenoxy)butanoylamino]-2-isocyanophenoxy]-1-hydroxy-8-(methanesulfonamido)naphthalen-2-yl]-3-(methanesulfonamido)benzamide

C149H179ClF3N33O32S8 — CID 90873853

About [2-[2-[[3,5-bis(methanesulfonamido)benzoyl]amino]ethyl]-5-isocyano-6-(trifluoromethyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-7-yl] N,N-dimethylcarbamate;[2-[5-chloro-2-(methanesulfonamido)phenyl]-7-cyano-6-[[4-(methanesulfonamido)phenyl]methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2-octyldecyl carbonate;[7-cyano-6-isocyano-3-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,1-c][1,2,4]triazol-5-yl] N,N-dimethylcarbamate;[7-(dimethylcarbamoyl)-6-isocyano-2-[2-(methanesulfonamido)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-dioctylcarbamate;N-[4-[4-[2-(2,4-dimethylphenoxy)butanoylamino]-2-isocyanophenoxy]-1-hydroxy-8-(methanesulfonamido)naphthalen-2-yl]-3-(methanesulfonamido)benzamide

[2-[2-[[3,5-bis(methanesulfonamido)benzoyl]amino]ethyl]-5-isocyano-6-(trifluoromethyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-7-yl] N,N-dimethylcarbamate;[2-[5-chloro-2-(methanesulfonamido)phenyl]-7-cyano-6-[[4-(methanesulfonamido)phenyl]methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2-octyldecyl carbonate;[7-cyano-6-isocyano-3-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,1-c][1,2,4]triazol-5-yl] N,N-dimethylcarbamate;[7-(dimethylcarbamoyl)-6-isocyano-2-[2-(methanesulfonamido)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-dioctylcarbamate;N-[4-[4-[2-(2,4-dimethylphenoxy)butanoylamino]-2-isocyanophenoxy]-1-hydroxy-8-(methanesulfonamido)naphthalen-2-yl]-3-(methanesulfonamido)benzamide (PubChem CID 90873853) has the molecular formula C149H179ClF3N33O32S8 and a molecular weight of 3293.25 g/mol. Its IUPAC name is [2-[2-[[3,5-bis(methanesulfonamido)benzoyl]amino]ethyl]-5-isocyano-6-(trifluoromethyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-7-yl] N,N-dimethylcarbamate;[2-[5-chloro-2-(methanesulfonamido)phenyl]-7-cyano-6-[[4-(methanesulfonamido)phenyl]methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2-octyldecyl carbonate;[7-cyano-6-isocyano-3-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,1-c][1,2,4]triazol-5-yl] N,N-dimethylcarbamate;[7-(dimethylcarbamoyl)-6-isocyano-2-[2-(methanesulfonamido)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-dioctylcarbamate;N-[4-[4-[2-(2,4-dimethylphenoxy)butanoylamino]-2-isocyanophenoxy]-1-hydroxy-8-(methanesulfonamido)naphthalen-2-yl]-3-(methanesulfonamido)benzamide.

Molecular Properties

• Compound Name: [2-[2-[[3,5-bis(methanesulfonamido)benzoyl]amino]ethyl]-5-isocyano-6-(trifluoromethyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-7-yl] N,N-dimethylcarbamate;[2-[5-chloro-2-(methanesulfonamido)phenyl]-7-cyano-6-[[4-(methanesulfonamido)phenyl]methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2-octyldecyl carbonate;[7-cyano-6-isocyano-3-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,1-c][1,2,4]triazol-5-yl] N,N-dimethylcarbamate;[7-(dimethylcarbamoyl)-6-isocyano-2-[2-(methanesulfonamido)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-dioctylcarbamate;N-[4-[4-[2-(2,4-dimethylphenoxy)butanoylamino]-2-isocyanophenoxy]-1-hydroxy-8-(methanesulfonamido)naphthalen-2-yl]-3-(methanesulfonamido)benzamide
• PubChem CID: 90873853
• Molecular Formula: C149H179ClF3N33O32S8
• Molecular Weight: 3293.25 g/mol
• Exact Mass: 3290.08
• IUPAC Name: [2-[2-[[3,5-bis(methanesulfonamido)benzoyl]amino]ethyl]-5-isocyano-6-(trifluoromethyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-7-yl] N,N-dimethylcarbamate;[2-[5-chloro-2-(methanesulfonamido)phenyl]-7-cyano-6-[[4-(methanesulfonamido)phenyl]methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2-octyldecyl carbonate;[7-cyano-6-isocyano-3-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,1-c][1,2,4]triazol-5-yl] N,N-dimethylcarbamate;[7-(dimethylcarbamoyl)-6-isocyano-2-[2-(methanesulfonamido)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-dioctylcarbamate;N-[4-[4-[2-(2,4-dimethylphenoxy)butanoylamino]-2-isocyanophenoxy]-1-hydroxy-8-(methanesulfonamido)naphthalen-2-yl]-3-(methanesulfonamido)benzamide
• SMILES: CCCCCCCCC(CCCCCCCC)COC(=O)Oc1c(Cc2ccc(NS(C)(=O)=O)cc2)c(C#N)c2nc(-c3cc(Cl)ccc3NS(C)(=O)=O)[nH]n12.[C-]#[N+]c1c(C#N)c2[nH]nc(-c3cccc(NS(C)(=O)=O)c3)n2c1OC(=O)N(C)C.[C-]#[N+]c1c(C(=O)N(C)C)c2nc(-c3ccccc3NS(C)(=O)=O)[nH]n2c1OC(=O)N(CCCCCCCC)CCCCCCCC.[C-]#[N+]c1c(C(F)(F)F)c(OC(=O)N(C)C)c2nc(CCNC(=O)c3cc(NS(C)(=O)=O)cc(NS(C)(=O)=O)c3)[nH]n12.[C-]#[N+]c1cc(NC(=O)C(CC)Oc2ccc(C)cc2C)ccc1Oc1cc(NC(=O)c2cccc(NS(C)(=O)=O)c2)c(O)c2c(NS(C)(=O)=O)cccc12
• InChI: InChI=1S/C40H55ClN6O7S2.C38H37N5O9S2.C33H49N7O5S.C21H23F3N8O7S2.C17H15N7O4S/c1-5-7-9-11-13-15-17-30(18-16-14-12-10-8-6-2)28-53-40(48)54-39-33(25-29-19-22-32(23-20-29)45-55(3,49)50)35(27-42)38-43-37(44-47(38)39)34-26-31(41)21-24-36(34)46-56(4,51)52;1-7-31(51-32-16-14-22(2)18-23(32)3)38(46)40-25-15-17-33(29(20-25)39-4)52-34-21-30(36(44)35-27(34)12-9-13-28(35)43-54(6,49)50)41-37(45)24-10-8-11-26(19-24)42-53(5,47)48;1-7-9-11-13-15-19-23-39(24-20-16-14-12-10-8-2)33(42)45-32-28(34-3)27(31(41)38(4)5)30-35-29(36-40(30)32)25-21-17-18-22-26(25)37-46(6,43)44;1-25-17-15(21(22,23)24)16(39-20(34)31(2)3)18-27-14(28-32(17)18)6-7-26-19(33)11-8-12(29-40(4,35)36)10-13(9-11)30-41(5,37)38;1-19-13-12(9-18)15-21-20-14(24(15)16(13)28-17(25)23(2)3)10-6-5-7-11(8-10)22-29(4,26)27/h19-24,26,30,45-46H,5-18,25,28H2,1-4H3,(H,43,44);8-21,31,42-44H,7H2,1-3,5-6H3,(H,40,46)(H,41,45);17-18,21-22,37H,7-16,19-20,23-24H2,1-2,4-6H3,(H,35,36);8-10,29-30H,6-7H2,2-5H3,(H,26,33)(H,27,28);5-8,21-22H,2-4H3
• InChIKey: ATIJERKMGLHQAD-UHFFFAOYSA-N
• XLogP: 28.78
• TPSA: 837.19 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 42
• Rotatable Bonds: 69
• Heavy Atoms: 226
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3293.25
LogP ≤ 5	28.78
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[2-[[3,5-bis(methanesulfonamido)benzoyl]amino]ethyl]-5-isocyano-6-(trifluoromethyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-7-yl] N,N-dimethylcarbamate;[2-[5-chloro-2-(methanesulfonamido)phenyl]-7-cyano-6-[[4-(methanesulfonamido)phenyl]methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2-octyldecyl carbonate;[7-cyano-6-isocyano-3-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,1-c][1,2,4]triazol-5-yl] N,N-dimethylcarbamate;[7-(dimethylcarbamoyl)-6-isocyano-2-[2-(methanesulfonamido)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-dioctylcarbamate;N-[4-[4-[2-(2,4-dimethylphenoxy)butanoylamino]-2-isocyanophenoxy]-1-hydroxy-8-(methanesulfonamido)naphthalen-2-yl]-3-(methanesulfonamido)benzamide?

The IUPAC name of [2-[2-[[3,5-bis(methanesulfonamido)benzoyl]amino]ethyl]-5-isocyano-6-(trifluoromethyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-7-yl] N,N-dimethylcarbamate;[2-[5-chloro-2-(methanesulfonamido)phenyl]-7-cyano-6-[[4-(methanesulfonamido)phenyl]methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2-octyldecyl carbonate;[7-cyano-6-isocyano-3-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,1-c][1,2,4]triazol-5-yl] N,N-dimethylcarbamate;[7-(dimethylcarbamoyl)-6-isocyano-2-[2-(methanesulfonamido)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-dioctylcarbamate;N-[4-[4-[2-(2,4-dimethylphenoxy)butanoylamino]-2-isocyanophenoxy]-1-hydroxy-8-(methanesulfonamido)naphthalen-2-yl]-3-(methanesulfonamido)benzamide (CID 90873853) is [2-[2-[[3,5-bis(methanesulfonamido)benzoyl]amino]ethyl]-5-isocyano-6-(trifluoromethyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-7-yl] N,N-dimethylcarbamate;[2-[5-chloro-2-(methanesulfonamido)phenyl]-7-cyano-6-[[4-(methanesulfonamido)phenyl]methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2-octyldecyl carbonate;[7-cyano-6-isocyano-3-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,1-c][1,2,4]triazol-5-yl] N,N-dimethylcarbamate;[7-(dimethylcarbamoyl)-6-isocyano-2-[2-(methanesulfonamido)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-dioctylcarbamate;N-[4-[4-[2-(2,4-dimethylphenoxy)butanoylamino]-2-isocyanophenoxy]-1-hydroxy-8-(methanesulfonamido)naphthalen-2-yl]-3-(methanesulfonamido)benzamide.

What is the SMILES notation for [2-[2-[[3,5-bis(methanesulfonamido)benzoyl]amino]ethyl]-5-isocyano-6-(trifluoromethyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-7-yl] N,N-dimethylcarbamate;[2-[5-chloro-2-(methanesulfonamido)phenyl]-7-cyano-6-[[4-(methanesulfonamido)phenyl]methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2-octyldecyl carbonate;[7-cyano-6-isocyano-3-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,1-c][1,2,4]triazol-5-yl] N,N-dimethylcarbamate;[7-(dimethylcarbamoyl)-6-isocyano-2-[2-(methanesulfonamido)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-dioctylcarbamate;N-[4-[4-[2-(2,4-dimethylphenoxy)butanoylamino]-2-isocyanophenoxy]-1-hydroxy-8-(methanesulfonamido)naphthalen-2-yl]-3-(methanesulfonamido)benzamide?

The canonical SMILES for [2-[2-[[3,5-bis(methanesulfonamido)benzoyl]amino]ethyl]-5-isocyano-6-(trifluoromethyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-7-yl] N,N-dimethylcarbamate;[2-[5-chloro-2-(methanesulfonamido)phenyl]-7-cyano-6-[[4-(methanesulfonamido)phenyl]methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2-octyldecyl carbonate;[7-cyano-6-isocyano-3-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,1-c][1,2,4]triazol-5-yl] N,N-dimethylcarbamate;[7-(dimethylcarbamoyl)-6-isocyano-2-[2-(methanesulfonamido)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-dioctylcarbamate;N-[4-[4-[2-(2,4-dimethylphenoxy)butanoylamino]-2-isocyanophenoxy]-1-hydroxy-8-(methanesulfonamido)naphthalen-2-yl]-3-(methanesulfonamido)benzamide is CCCCCCCCC(CCCCCCCC)COC(=O)Oc1c(Cc2ccc(NS(C)(=O)=O)cc2)c(C#N)c2nc(-c3cc(Cl)ccc3NS(C)(=O)=O)[nH]n12.[C-]#[N+]c1c(C#N)c2[nH]nc(-c3cccc(NS(C)(=O)=O)c3)n2c1OC(=O)N(C)C.[C-]#[N+]c1c(C(=O)N(C)C)c2nc(-c3ccccc3NS(C)(=O)=O)[nH]n2c1OC(=O)N(CCCCCCCC)CCCCCCCC.[C-]#[N+]c1c(C(F)(F)F)c(OC(=O)N(C)C)c2nc(CCNC(=O)c3cc(NS(C)(=O)=O)cc(NS(C)(=O)=O)c3)[nH]n12.[C-]#[N+]c1cc(NC(=O)C(CC)Oc2ccc(C)cc2C)ccc1Oc1cc(NC(=O)c2cccc(NS(C)(=O)=O)c2)c(O)c2c(NS(C)(=O)=O)cccc12.

What is the InChIKey of [2-[2-[[3,5-bis(methanesulfonamido)benzoyl]amino]ethyl]-5-isocyano-6-(trifluoromethyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-7-yl] N,N-dimethylcarbamate;[2-[5-chloro-2-(methanesulfonamido)phenyl]-7-cyano-6-[[4-(methanesulfonamido)phenyl]methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2-octyldecyl carbonate;[7-cyano-6-isocyano-3-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,1-c][1,2,4]triazol-5-yl] N,N-dimethylcarbamate;[7-(dimethylcarbamoyl)-6-isocyano-2-[2-(methanesulfonamido)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-dioctylcarbamate;N-[4-[4-[2-(2,4-dimethylphenoxy)butanoylamino]-2-isocyanophenoxy]-1-hydroxy-8-(methanesulfonamido)naphthalen-2-yl]-3-(methanesulfonamido)benzamide?

The InChIKey is ATIJERKMGLHQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H55ClN6O7S2.C38H37N5O9S2.C33H49N7O5S.C21H23F3N8O7S2.C17H15N7O4S/c1-5-7-9-11-13-15-17-30(18-16-14-12-10-8-6-2)28-53-40(48)54-39-33(25-29-19-22-32(23-20-29)45-55(3,49)50)35(27-42)38-43-37(44-47(38)39)34-26-31(41)21-24-36(34)46-56(4,51)52;1-7-31(51-32-16-14-22(2)18-23(32)3)38(46)40-25-15-17-33(29(20-25)39-4)52-34-21-30(36(44)35-27(34)12-9-13-28(35)43-54(6,49)50)41-37(45)24-10-8-11-26(19-24)42-53(5,47)48;1-7-9-11-13-15-19-23-39(24-20-16-14-12-10-8-2)33(42)45-32-28(34-3)27(31(41)38(4)5)30-35-29(36-40(30)32)25-21-17-18-22-26(25)37-46(6,43)44;1-25-17-15(21(22,23)24)16(39-20(34)31(2)3)18-27-14(28-32(17)18)6-7-26-19(33)11-8-12(29-40(4,35)36)10-13(9-11)30-41(5,37)38;1-19-13-12(9-18)15-21-20-14(24(15)16(13)28-17(25)23(2)3)10-6-5-7-11(8-10)22-29(4,26)27/h19-24,26,30,45-46H,5-18,25,28H2,1-4H3,(H,43,44);8-21,31,42-44H,7H2,1-3,5-6H3,(H,40,46)(H,41,45);17-18,21-22,37H,7-16,19-20,23-24H2,1-2,4-6H3,(H,35,36);8-10,29-30H,6-7H2,2-5H3,(H,26,33)(H,27,28);5-8,21-22H,2-4H3.

What are the key properties of [2-[2-[[3,5-bis(methanesulfonamido)benzoyl]amino]ethyl]-5-isocyano-6-(trifluoromethyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-7-yl] N,N-dimethylcarbamate;[2-[5-chloro-2-(methanesulfonamido)phenyl]-7-cyano-6-[[4-(methanesulfonamido)phenyl]methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2-octyldecyl carbonate;[7-cyano-6-isocyano-3-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,1-c][1,2,4]triazol-5-yl] N,N-dimethylcarbamate;[7-(dimethylcarbamoyl)-6-isocyano-2-[2-(methanesulfonamido)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-dioctylcarbamate;N-[4-[4-[2-(2,4-dimethylphenoxy)butanoylamino]-2-isocyanophenoxy]-1-hydroxy-8-(methanesulfonamido)naphthalen-2-yl]-3-(methanesulfonamido)benzamide?

[2-[2-[[3,5-bis(methanesulfonamido)benzoyl]amino]ethyl]-5-isocyano-6-(trifluoromethyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-7-yl] N,N-dimethylcarbamate;[2-[5-chloro-2-(methanesulfonamido)phenyl]-7-cyano-6-[[4-(methanesulfonamido)phenyl]methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2-octyldecyl carbonate;[7-cyano-6-isocyano-3-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,1-c][1,2,4]triazol-5-yl] N,N-dimethylcarbamate;[7-(dimethylcarbamoyl)-6-isocyano-2-[2-(methanesulfonamido)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-dioctylcarbamate;N-[4-[4-[2-(2,4-dimethylphenoxy)butanoylamino]-2-isocyanophenoxy]-1-hydroxy-8-(methanesulfonamido)naphthalen-2-yl]-3-(methanesulfonamido)benzamide has a molecular weight of 3293.25 g/mol, XLogP of 28.78, 69 rotatable bonds, 16 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[[3,5-bis(methanesulfonamido)benzoyl]amino]ethyl]-5-isocyano-6-(trifluoromethyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-7-yl] N,N-dimethylcarbamate;[2-[5-chloro-2-(methanesulfonamido)phenyl]-7-cyano-6-[[4-(methanesulfonamido)phenyl]methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2-octyldecyl carbonate;[7-cyano-6-isocyano-3-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,1-c][1,2,4]triazol-5-yl] N,N-dimethylcarbamate;[7-(dimethylcarbamoyl)-6-isocyano-2-[2-(methanesulfonamido)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-dioctylcarbamate;N-[4-[4-[2-(2,4-dimethylphenoxy)butanoylamino]-2-isocyanophenoxy]-1-hydroxy-8-(methanesulfonamido)naphthalen-2-yl]-3-(methanesulfonamido)benzamide is sourced from PubChem (CID 90873853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).