Structural Complex
Chemical ID: A1JO1
IUPAC Name: (2~{S},4~{R})-~{N}-[(1~{S})-1-(4-cyanophenyl)ethyl]-1-[(2~{R})-2-[3-[2-(2-methoxyethoxy)ethoxy]-1,2-oxazol-5-yl]-3-methyl-butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(NCc1ccccc1)[C@@H]1CCCN1C(=O)Cc1ccno1
InChI: InChI=1S/C17H19N3O3/c21-16(11-14-8-9-19-23-14)20-10-4-7-15(20)17(22)18-12-13-5-2-1-3-6-13/h1-3,5-6,8-9,15H,4,7,10-12H2,(H,18,22)/t15-/m0/s1
InChI Key: SIMOUYXEURIEDP-HNNXBMFYSA-N
Physiochemical Descriptor:
Formula: C27 H36 N4 O7
Molecular weight: 528.597
Hydrogen Bond Acceptor: 9
Hydrogen Bond Donor: 2
Rotatable Bonds: 18
Heavy Atoms: 38
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 (2~{S},4~{R})-~{N}-[(1~{S})-1-(4-cyanophenyl)ethyl]-1-[(2~{R})-2-[3-[2-(2-methoxyethoxy)ethoxy]-1,2-oxazol-5-yl]-3-methyl-butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C27H36N4O7/c1-17(2)25(23-14-24(30-38-23)37-12-11-36-10-9-35-4)27(34)31-16-21(32)13-22(31)26(33)29-18(3)20-7-5-19(15-28)6-8-20/h5-8,14,17-18,21-22,25,32H,9-13,16H2,1-4H3,(H,29,33)/t18-,21+,22-,25+/m0/s1
InChIKey InChI 1.06 RWGPGIOWYGJYFO-RJIVXFJJSA-N
SMILES_CANONICAL CACTVS 3.385 COCCOCCOc1cc(on1)[C@@H](C(C)C)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)c3ccc(cc3)C#N
SMILES CACTVS 3.385 COCCOCCOc1cc(on1)[CH](C(C)C)C(=O)N2C[CH](O)C[CH]2C(=O)N[CH](C)c3ccc(cc3)C#N
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 C[C@@H](c1ccc(cc1)C#N)NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@@H](c3cc(no3)OCCOCCOC)C(C)C)O
SMILES OpenEye OEToolkits 2.0.7 CC(C)C(c1cc(no1)OCCOCCOC)C(=O)N2CC(CC2C(=O)NC(C)c3ccc(cc3)C#N)O
Feedback Form
Name
Email
Institute
Feedback