azane;1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;carbononitridic bromide;2-ethyl-5-methylpyrazole-3-carboxylic acid;methane;methyl 3-amino-4-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butylamino]-5-methoxybenzoate;methyl 2-amino-1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-7-methoxybenzimidazole-5-carboxylate;methyl 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxylate;hydrate

C137H167BrN44O24 — CID 158619579

IUPACazane;1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;carbononitridic bromide;2-ethyl-5-methylpyrazole-3-carboxylic acid;methane;methyl 3-amino-4-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butylamino]-5-methoxybenzoate;methyl 2-amino-1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-7-methoxybenzimidazole-5-carboxylate;methyl 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxylate;hydrate
SMILESC.CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1CCCCNc1c(N)cc(C(=O)OC)cc1OC.CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1CCCCn1c(N)nc2cc(C(=O)OC)cc(OC)c21.CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1CCCCn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(=O)OC)cc(OC)c21.CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1CCCCn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OC)c21.CCn1nc(C)cc1C(=O)O.N.N#CBr.O
InChIInChI=1S/C36H41N11O6.C35H40N12O5.C29H33N9O5.C28H34N8O5.C7H10N2O2.CBrN.CH4.H3N.H2O/c1-7-46-27(15-20(3)42-46)32(49)40-35-38-24-17-22(31(37)48)11-12-26(24)44(35)13-9-10-14-45-30-25(18-23(34(51)53-6)19-29(30)52-5)39-36(45)41-33(50)28-16-21(4)43-47(28)8-2;1-6-46-26(14-19(3)42-46)32(50)40-34-38-23-16-21(30(36)48)10-11-25(23)44(34)12-8-9-13-45-29-24(17-22(31(37)49)18-28(29)52-5)39-35(45)41-33(51)27-15-20(4)43-47(27)7-2;1-5-38-22(12-16(2)35-38)26(40)34-29-33-19-13-17(25(30)39)8-9-21(19)36(29)10-6-7-11-37-24-20(32-28(37)31)14-18(27(41)43-4)15-23(24)42-3;1-5-36-22(12-16(2)34-36)26(38)33-28-32-20-14-17(25(30)37)8-9-21(20)35(28)11-7-6-10-31-24-19(29)13-18(27(39)41-4)15-23(24)40-3;1-3-9-6(7(10)11)4-5(2)8-9;2-1-3;;;/h11-12,15-19H,7-10,13-14H2,1-6H3,(H2,37,48)(H,38,40,49)(H,39,41,50);10-11,14-18H,6-9,12-13H2,1-5H3,(H2,36,48)(H2,37,49)(H,38,40,50)(H,39,41,51);8-9,12-15H,5-7,10-11H2,1-4H3,(H2,30,39)(H2,31,32)(H,33,34,40);8-9,12-15,31H,5-7,10-11,29H2,1-4H3,(H2,30,37)(H,32,33,38);4H,3H2,1-2H3,(H,10,11);;1H4;1H3;1H2
InChIKeyCZBHMVUAFXKXCP-UHFFFAOYSA-N
MW2894.03 g/mol
LogP15.99
Rot. Bonds53

About azane;1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;carbononitridic bromide;2-ethyl-5-methylpyrazole-3-carboxylic acid;methane;methyl 3-amino-4-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butylamino]-5-methoxybenzoate;methyl 2-amino-1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-7-methoxybenzimidazole-5-carboxylate;methyl 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxylate;hydrate

azane;1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;carbononitridic bromide;2-ethyl-5-methylpyrazole-3-carboxylic acid;methane;methyl 3-amino-4-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butylamino]-5-methoxybenzoate;methyl 2-amino-1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-7-methoxybenzimidazole-5-carboxylate;methyl 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxylate;hydrate (PubChem CID 158619579) has the molecular formula C137H167BrN44O24 and a molecular weight of 2894.03 g/mol. Its IUPAC name is azane;1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;carbononitridic bromide;2-ethyl-5-methylpyrazole-3-carboxylic acid;methane;methyl 3-amino-4-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butylamino]-5-methoxybenzoate;methyl 2-amino-1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-7-methoxybenzimidazole-5-carboxylate;methyl 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxylate;hydrate.

Molecular Properties

Compound Nameazane;1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;carbononitridic bromide;2-ethyl-5-methylpyrazole-3-carboxylic acid;methane;methyl 3-amino-4-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butylamino]-5-methoxybenzoate;methyl 2-amino-1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-7-methoxybenzimidazole-5-carboxylate;methyl 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxylate;hydrate
PubChem CID158619579
Molecular FormulaC137H167BrN44O24
Molecular Weight2894.03 g/mol
Exact Mass2891.24
IUPAC Nameazane;1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;carbononitridic bromide;2-ethyl-5-methylpyrazole-3-carboxylic acid;methane;methyl 3-amino-4-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butylamino]-5-methoxybenzoate;methyl 2-amino-1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-7-methoxybenzimidazole-5-carboxylate;methyl 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxylate;hydrate
SMILESC.CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1CCCCNc1c(N)cc(C(=O)OC)cc1OC.CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1CCCCn1c(N)nc2cc(C(=O)OC)cc(OC)c21.CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1CCCCn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(=O)OC)cc(OC)c21.CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1CCCCn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OC)c21.CCn1nc(C)cc1C(=O)O.N.N#CBr.O
InChIInChI=1S/C36H41N11O6.C35H40N12O5.C29H33N9O5.C28H34N8O5.C7H10N2O2.CBrN.CH4.H3N.H2O/c1-7-46-27(15-20(3)42-46)32(49)40-35-38-24-17-22(31(37)48)11-12-26(24)44(35)13-9-10-14-45-30-25(18-23(34(51)53-6)19-29(30)52-5)39-36(45)41-33(50)28-16-21(4)43-47(28)8-2;1-6-46-26(14-19(3)42-46)32(50)40-34-38-23-16-21(30(36)48)10-11-25(23)44(34)12-8-9-13-45-29-24(17-22(31(37)49)18-28(29)52-5)39-35(45)41-33(51)27-15-20(4)43-47(27)7-2;1-5-38-22(12-16(2)35-38)26(40)34-29-33-19-13-17(25(30)39)8-9-21(19)36(29)10-6-7-11-37-24-20(32-28(37)31)14-18(27(41)43-4)15-23(24)42-3;1-5-36-22(12-16(2)34-36)26(38)33-28-32-20-14-17(25(30)37)8-9-21(20)35(28)11-7-6-10-31-24-19(29)13-18(27(39)41-4)15-23(24)40-3;1-3-9-6(7(10)11)4-5(2)8-9;2-1-3;;;/h11-12,15-19H,7-10,13-14H2,1-6H3,(H2,37,48)(H,38,40,49)(H,39,41,50);10-11,14-18H,6-9,12-13H2,1-5H3,(H2,36,48)(H2,37,49)(H,38,40,50)(H,39,41,51);8-9,12-15H,5-7,10-11H2,1-4H3,(H2,30,39)(H2,31,32)(H,33,34,40);8-9,12-15,31H,5-7,10-11,29H2,1-4H3,(H2,30,37)(H,32,33,38);4H,3H2,1-2H3,(H,10,11);;1H4;1H3;1H2
InChIKeyCZBHMVUAFXKXCP-UHFFFAOYSA-N
XLogP15.99
TPSA947.01 Ų
H-Bond Donors16
H-Bond Acceptors55
Rotatable Bonds53
Heavy Atoms206
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002894.03
LogP ≤ 515.99
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1055

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze azane;1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;carbononitridic bromide;2-ethyl-5-methylpyrazole-3-carboxylic acid;methane;methyl 3-amino-4-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butylamino]-5-methoxybenzoate;methyl 2-amino-1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-7-methoxybenzimidazole-5-carboxylate;methyl 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxylate;hydrate with MolForge

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Related Compounds

azane;1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;2-ethyl-5-methylpyrazole-3-carboxylic acid;methyl 2-amino-1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-7-methoxybenzimidazole-5-carboxylate;methyl 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxylate;hydrate
CID 159060547
ethane;methyl 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxylate
CID 145380508
2-amino-1-[4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-4-methoxybenzimidazol-1-yl]butyl]benzimidazole-5-carboxamide
CID 145380489
4-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butylamino]-3-methoxy-2-methyl-5-nitrobenzoic acid
CID 131986663
1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-iodobenzimidazole-5-carboxamide
CID 164874693
1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(oxetan-3-yloxy)benzimidazole-5-carboxamide
CID 139311845
2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[3-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]propyl]benzimidazole-5-carboxamide
CID 164903410
1-[4-[5-acetyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide
CID 164874675
1-[4-[(2,5-dimethylpyrazole-3-carbonyl)amino]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide
CID 164903414
3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]propyl N-phenylcarbamate
CID 175550842
methyl 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-1-[3-(phenylmethoxycarbonylamino)propyl]benzimidazole-5-carboxylate
CID 154941989
2-amino-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-7-[(4-methoxyphenyl)methoxy]benzimidazole-5-carboxamide;dihydrobromide
CID 131986658

Frequently Asked Questions

What is the IUPAC name of azane;1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;carbononitridic bromide;2-ethyl-5-methylpyrazole-3-carboxylic acid;methane;methyl 3-amino-4-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butylamino]-5-methoxybenzoate;methyl 2-amino-1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-7-methoxybenzimidazole-5-carboxylate;methyl 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxylate;hydrate?
The IUPAC name of azane;1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;carbononitridic bromide;2-ethyl-5-methylpyrazole-3-carboxylic acid;methane;methyl 3-amino-4-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butylamino]-5-methoxybenzoate;methyl 2-amino-1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-7-methoxybenzimidazole-5-carboxylate;methyl 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxylate;hydrate (CID 158619579) is azane;1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;carbononitridic bromide;2-ethyl-5-methylpyrazole-3-carboxylic acid;methane;methyl 3-amino-4-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butylamino]-5-methoxybenzoate;methyl 2-amino-1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-7-methoxybenzimidazole-5-carboxylate;methyl 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxylate;hydrate.
What is the SMILES notation for azane;1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;carbononitridic bromide;2-ethyl-5-methylpyrazole-3-carboxylic acid;methane;methyl 3-amino-4-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butylamino]-5-methoxybenzoate;methyl 2-amino-1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-7-methoxybenzimidazole-5-carboxylate;methyl 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxylate;hydrate?
The canonical SMILES for azane;1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;carbononitridic bromide;2-ethyl-5-methylpyrazole-3-carboxylic acid;methane;methyl 3-amino-4-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butylamino]-5-methoxybenzoate;methyl 2-amino-1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-7-methoxybenzimidazole-5-carboxylate;methyl 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxylate;hydrate is C.CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1CCCCNc1c(N)cc(C(=O)OC)cc1OC.CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1CCCCn1c(N)nc2cc(C(=O)OC)cc(OC)c21.CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1CCCCn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(=O)OC)cc(OC)c21.CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1CCCCn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OC)c21.CCn1nc(C)cc1C(=O)O.N.N#CBr.O.
What is the InChIKey of azane;1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;carbononitridic bromide;2-ethyl-5-methylpyrazole-3-carboxylic acid;methane;methyl 3-amino-4-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butylamino]-5-methoxybenzoate;methyl 2-amino-1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-7-methoxybenzimidazole-5-carboxylate;methyl 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxylate;hydrate?
The InChIKey is CZBHMVUAFXKXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N11O6.C35H40N12O5.C29H33N9O5.C28H34N8O5.C7H10N2O2.CBrN.CH4.H3N.H2O/c1-7-46-27(15-20(3)42-46)32(49)40-35-38-24-17-22(31(37)48)11-12-26(24)44(35)13-9-10-14-45-30-25(18-23(34(51)53-6)19-29(30)52-5)39-36(45)41-33(50)28-16-21(4)43-47(28)8-2;1-6-46-26(14-19(3)42-46)32(50)40-34-38-23-16-21(30(36)48)10-11-25(23)44(34)12-8-9-13-45-29-24(17-22(31(37)49)18-28(29)52-5)39-35(45)41-33(51)27-15-20(4)43-47(27)7-2;1-5-38-22(12-16(2)35-38)26(40)34-29-33-19-13-17(25(30)39)8-9-21(19)36(29)10-6-7-11-37-24-20(32-28(37)31)14-18(27(41)43-4)15-23(24)42-3;1-5-36-22(12-16(2)34-36)26(38)33-28-32-20-14-17(25(30)37)8-9-21(20)35(28)11-7-6-10-31-24-19(29)13-18(27(39)41-4)15-23(24)40-3;1-3-9-6(7(10)11)4-5(2)8-9;2-1-3;;;/h11-12,15-19H,7-10,13-14H2,1-6H3,(H2,37,48)(H,38,40,49)(H,39,41,50);10-11,14-18H,6-9,12-13H2,1-5H3,(H2,36,48)(H2,37,49)(H,38,40,50)(H,39,41,51);8-9,12-15H,5-7,10-11H2,1-4H3,(H2,30,39)(H2,31,32)(H,33,34,40);8-9,12-15,31H,5-7,10-11,29H2,1-4H3,(H2,30,37)(H,32,33,38);4H,3H2,1-2H3,(H,10,11);;1H4;1H3;1H2.
What are the key properties of azane;1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;carbononitridic bromide;2-ethyl-5-methylpyrazole-3-carboxylic acid;methane;methyl 3-amino-4-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butylamino]-5-methoxybenzoate;methyl 2-amino-1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-7-methoxybenzimidazole-5-carboxylate;methyl 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxylate;hydrate?
azane;1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;carbononitridic bromide;2-ethyl-5-methylpyrazole-3-carboxylic acid;methane;methyl 3-amino-4-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butylamino]-5-methoxybenzoate;methyl 2-amino-1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-7-methoxybenzimidazole-5-carboxylate;methyl 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxylate;hydrate has a molecular weight of 2894.03 g/mol, XLogP of 15.99, 53 rotatable bonds, 16 hydrogen bond donors, and 55 hydrogen bond acceptors.
Where does this data come from?
All data for azane;1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;carbononitridic bromide;2-ethyl-5-methylpyrazole-3-carboxylic acid;methane;methyl 3-amino-4-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butylamino]-5-methoxybenzoate;methyl 2-amino-1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-7-methoxybenzimidazole-5-carboxylate;methyl 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxylate;hydrate is sourced from PubChem (CID 158619579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).