Structural Complex
Chemical ID: A1E0B
IUPAC Name: (2~{S})-~{N}-[(2~{S})-1-[(2'~{S},3~{R})-2'-(iminomethyl)-2-oxidanylidene-spiro[1~{H}-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxidanylidene-pentan-2-yl]-~{N}-methyl-2-[2,2,2-tris(fluoranyl)ethanoylamino]propanamide
Formal Charge: 0
Type: peptide-like
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1Nc2ccccc2[C@@]12CCNC2
InChI: InChI=1S/C11H12N2O/c14-10-11(5-6-12-7-11)8-3-1-2-4-9(8)13-10/h1-4,12H,5-7H2,(H,13,14)/t11-/m0/s1
InChI Key: FQSHLSLQUHZOMV-NSHDSACASA-N
Physiochemical Descriptor:
Formula: C24 H30 F3 N5 O4
Molecular weight: 509.521
Hydrogen Bond Acceptor: 5
Hydrogen Bond Donor: 3
Rotatable Bonds: 11
Heavy Atoms: 36
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 (2~{S})-~{N}-[(2~{S})-1-[(2'~{S},3~{R})-2'-(iminomethyl)-2-oxidanylidene-spiro[1~{H}-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxidanylidene-pentan-2-yl]-~{N}-methyl-2-[2,2,2-tris(fluoranyl)ethanoylamino]propanamide
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C24H30F3N5O4/c1-13(2)9-18(31(4)19(33)14(3)29-22(36)24(25,26)27)20(34)32-12-23(10-15(32)11-28)16-7-5-6-8-17(16)30-21(23)35/h5-8,11,13-15,18,28H,9-10,12H2,1-4H3,(H,29,36)(H,30,35)/b28-11+/t14-,15-,18-,23-/m0/s1
InChIKey InChI 1.06 QYOFUHICGFBKMA-KZOHSSLASA-N
SMILES_CANONICAL CACTVS 3.385 CC(C)C[C@H](N(C)C(=O)[C@H](C)NC(=O)C(F)(F)F)C(=O)N1C[C@]2(C[C@H]1C=N)C(=O)Nc3ccccc23
SMILES CACTVS 3.385 CC(C)C[CH](N(C)C(=O)[CH](C)NC(=O)C(F)(F)F)C(=O)N1C[C]2(C[CH]1C=N)C(=O)Nc3ccccc23
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 C[C@@H](C(=O)N(C)[C@@H](CC(C)C)C(=O)N1C[C@@]2(C[C@H]1C=N)c3ccccc3NC2=O)NC(=O)C(F)(F)F
SMILES OpenEye OEToolkits 2.0.7 CC(C)CC(C(=O)N1CC2(CC1C=N)c3ccccc3NC2=O)N(C)C(=O)C(C)NC(=O)C(F)(F)F
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