Structural Complex
Chemical ID: A1EHH
IUPAC Name: ~{N}-[4-[(2-azanyl-2-oxidanylidene-ethyl)-[4-[(2-azanyl-2-oxidanylidene-ethyl)-(4-methoxyphenyl)sulfonyl-amino]naphthalen-1-yl]sulfamoyl]phenyl]-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)propanamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(CCN1CCC2(CCOC2)CC1)Nc1ccc(S(=O)(=O)Nc2ccc(NS(=O)(=O)c3ccccc3)c3ccccc23)cc1
InChI: InChI=1S/C33H36N4O6S2/c38-32(16-20-37-21-17-33(18-22-37)19-23-43-24-33)34-25-10-12-27(13-11-25)45(41,42)36-31-15-14-30(28-8-4-5-9-29(28)31)35-44(39,40)26-6-2-1-3-7-26/h1-15,35-36H,16-24H2,(H,34,38)
InChI Key: GGOXOIGBBAULMN-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C38 H44 N6 O9 S2
Molecular weight: 792.921
Hydrogen Bond Acceptor: 10
Hydrogen Bond Donor: 3
Rotatable Bonds: 16
Heavy Atoms: 55
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 ~{N}-[4-[(2-azanyl-2-oxidanylidene-ethyl)-[4-[(2-azanyl-2-oxidanylidene-ethyl)-(4-methoxyphenyl)sulfonyl-amino]naphthalen-1-yl]sulfamoyl]phenyl]-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)propanamide
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C38H44N6O9S2/c1-52-28-8-12-30(13-9-28)55(50,51)44(25-36(40)46)34-15-14-33(31-4-2-3-5-32(31)34)43(24-35(39)45)54(48,49)29-10-6-27(7-11-29)41-37(47)16-20-42-21-17-38(18-22-42)19-23-53-26-38/h2-15H,16-26H2,1H3,(H2,39,45)(H2,40,46)(H,41,47)
InChIKey InChI 1.06 ODOXLPYUODJKBR-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 COc1ccc(cc1)[S](=O)(=O)N(CC(N)=O)c2ccc(N(CC(N)=O)[S](=O)(=O)c3ccc(NC(=O)CCN4CCC5(CCOC5)CC4)cc3)c6ccccc26
SMILES CACTVS 3.385 COc1ccc(cc1)[S](=O)(=O)N(CC(N)=O)c2ccc(N(CC(N)=O)[S](=O)(=O)c3ccc(NC(=O)CCN4CCC5(CCOC5)CC4)cc3)c6ccccc26
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 COc1ccc(cc1)S(=O)(=O)N(CC(=O)N)c2ccc(c3c2cccc3)N(CC(=O)N)S(=O)(=O)c4ccc(cc4)NC(=O)CCN5CCC6(CC5)CCOC6
SMILES OpenEye OEToolkits 2.0.7 COc1ccc(cc1)S(=O)(=O)N(CC(=O)N)c2ccc(c3c2cccc3)N(CC(=O)N)S(=O)(=O)c4ccc(cc4)NC(=O)CCN5CCC6(CC5)CCOC6
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