Structural Complex
Chemical ID: HG4
IUPAC Name: 1,1'-(butane-1,4-diyl)bis{2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)amino]-1H-benzimidazole-5-carboxamide}
Formal Charge: 0
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(Nc1nc2ccccc2n1CCCCn1c(NC(=O)c2ccn[nH]2)nc2ccccc21)c1ccn[nH]1
InChI: InChI=1S/C26H24N10O2/c37-23(19-11-13-27-33-19)31-25-29-17-7-1-3-9-21(17)35(25)15-5-6-16-36-22-10-4-2-8-18(22)30-26(36)32-24(38)20-12-14-28-34-20/h1-4,7-14H,5-6,15-16H2,(H,27,33)(H,28,34)(H,29,31,37)(H,30,32,38)
InChI Key: JTUFAPRCRRBENR-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C34 H38 N12 O4
Molecular weight: 678.744
Hydrogen Bond Acceptor: 12
Hydrogen Bond Donor: 4
Rotatable Bonds: 17
Heavy Atoms: 50
Systematic name
Program Version Descriptor
ACDLabs 12.01 1,1'-(butane-1,4-diyl)bis{2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)amino]-1H-benzimidazole-5-carboxamide}
OpenEye OEToolkits 2.0.6 1-[4-[5-aminocarbonyl-2-[(2-ethyl-5-methyl-pyrazol-3-yl)carbonylamino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methyl-pyrazol-3-yl)carbonylamino]benzimidazole-5-carboxamide
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 c6(cc(C(Nc2n(c1c(cc(cc1)C(N)=O)n2)CCCCn5c(NC(c3n(CC)nc(c3)C)=O)nc4c5ccc(c4)C(=O)N)=O)n(CC)n6)C
InChI InChI 1.03 InChI=1S/C34H38N12O4/c1-5-45-27(15-19(3)41-45)31(49)39-33-37-23-17-21(29(35)47)9-11-25(23)43(33)13-7-8-14-44-26-12-10-22(30(36)48)18-24(26)38-34(44)40-32(50)28-16-20(4)42-46(28)6-2/h9-12,15-18H,5-8,13-14H2,1-4H3,(H2,35,47)(H2,36,48)(H,37,39,49)(H,38,40,50)
InChIKey InChI 1.03 ICZSAXDKFXTSGL-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 CCn1nc(C)cc1C(=O)Nc2nc3cc(ccc3n2CCCCn4c(NC(=O)c5cc(C)nn5CC)nc6cc(ccc46)C(N)=O)C(N)=O
SMILES CACTVS 3.385 CCn1nc(C)cc1C(=O)Nc2nc3cc(ccc3n2CCCCn4c(NC(=O)c5cc(C)nn5CC)nc6cc(ccc46)C(N)=O)C(N)=O
SMILES_CANONICAL OpenEye OEToolkits 2.0.6 CCn1c(cc(n1)C)C(=O)Nc2nc3cc(ccc3n2CCCCn4c5ccc(cc5nc4NC(=O)c6cc(nn6CC)C)C(=O)N)C(=O)N
SMILES OpenEye OEToolkits 2.0.6 CCn1c(cc(n1)C)C(=O)Nc2nc3cc(ccc3n2CCCCn4c5ccc(cc5nc4NC(=O)c6cc(nn6CC)C)C(=O)N)C(=O)N
Chemical Database Mapping
Database Reference ID
PubChem 132000066
SureChEMBL SCHEMBL19451739
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