Structural Complex
Chemical ID: A1C47
IUPAC Name: (2S,2'S)-N,N'-[(1S,4S)-cyclohexane-1,4-diyl]bis[2-(4-chlorophenoxy)propanamide]
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(COc1ccccc1)N[C@H]1CC[C@H](NC(=O)COc2ccccc2)CC1
InChI: InChI=1S/C22H26N2O4/c25-21(15-27-19-7-3-1-4-8-19)23-17-11-13-18(14-12-17)24-22(26)16-28-20-9-5-2-6-10-20/h1-10,17-18H,11-16H2,(H,23,25)(H,24,26)/t17-,18-
InChI Key: GVOWINUBHXOGIY-IYARVYRRSA-N
Physiochemical Descriptor:
Formula: C24 H28 Cl2 N2 O4
Molecular weight: 479.396
Hydrogen Bond Acceptor: 4
Hydrogen Bond Donor: 2
Rotatable Bonds: 8
Heavy Atoms: 32
Systematic name
Program Version Descriptor
ACDLabs 14.52 (2S,2'S)-N,N'-[(1S,4S)-cyclohexane-1,4-diyl]bis[2-(4-chlorophenoxy)propanamide]
OpenEye OEToolkits 3.1.0.0 (2~{S})-2-(4-chloranylphenoxy)-~{N}-[4-[[(2~{S})-2-(4-chloranylphenoxy)propanoyl]amino]cyclohexyl]propanamide
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 O=C(NC1CCC(CC1)NC(=O)C(C)Oc1ccc(Cl)cc1)C(C)Oc1ccc(Cl)cc1
InChI InChI 1.06 InChI=1S/C24H28Cl2N2O4/c1-15(31-21-11-3-17(25)4-12-21)23(29)27-19-7-9-20(10-8-19)28-24(30)16(2)32-22-13-5-18(26)6-14-22/h3-6,11-16,19-20H,7-10H2,1-2H3,(H,27,29)(H,28,30)/t15-,16-,19-,20-/m0/s1
InChIKey InChI 1.06 DZXATHRBLZWORF-FVCZOJIISA-N
SMILES_CANONICAL CACTVS 3.385 C[C@H](Oc1ccc(Cl)cc1)C(=O)N[C@H]2CC[C@@H](CC2)NC(=O)[C@H](C)Oc3ccc(Cl)cc3
SMILES CACTVS 3.385 C[CH](Oc1ccc(Cl)cc1)C(=O)N[CH]2CC[CH](CC2)NC(=O)[CH](C)Oc3ccc(Cl)cc3
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 C[C@@H](C(=O)NC1CCC(CC1)NC(=O)[C@H](C)Oc2ccc(cc2)Cl)Oc3ccc(cc3)Cl
SMILES OpenEye OEToolkits 3.1.0.0 CC(C(=O)NC1CCC(CC1)NC(=O)C(C)Oc2ccc(cc2)Cl)Oc3ccc(cc3)Cl
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