Structural Complex
Chemical ID: A1JO8
IUPAC Name: (2~{S},4~{R})-1-[(2~{R})-2-[3-[2-(2-methoxyethoxy)ethoxy]-1,2-oxazol-5-yl]-3-methyl-butanoyl]-~{N}-[(1~{S})-1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]-4-oxidanyl-pyrrolidine-2-carboxamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(NCc1ccc(-n2ccnc2)cc1)[C@@H]1CCCN1C(=O)Cc1ccno1
InChI: InChI=1S/C20H21N5O3/c26-19(12-17-7-8-23-28-17)25-10-1-2-18(25)20(27)22-13-15-3-5-16(6-4-15)24-11-9-21-14-24/h3-9,11,14,18H,1-2,10,12-13H2,(H,22,27)/t18-/m0/s1
InChI Key: BRWNCCXIZMMZIM-SFHVURJKSA-N
Physiochemical Descriptor:
Formula: C30 H41 N5 O7
Molecular weight: 583.676
Hydrogen Bond Acceptor: 10
Hydrogen Bond Donor: 2
Rotatable Bonds: 20
Heavy Atoms: 42
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 (2~{S},4~{R})-1-[(2~{R})-2-[3-[2-(2-methoxyethoxy)ethoxy]-1,2-oxazol-5-yl]-3-methyl-butanoyl]-~{N}-[(1~{S})-1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]-4-oxidanyl-pyrrolidine-2-carboxamide
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C30H41N5O7/c1-19(2)28(26-17-27(33-42-26)41-15-14-40-13-12-39-5)30(38)35-18-24(36)16-25(35)29(37)32-20(3)22-6-8-23(9-7-22)34-11-10-31-21(34)4/h6-11,17,19-20,24-25,28,36H,12-16,18H2,1-5H3,(H,32,37)/t20-,24+,25-,28+/m0/s1
InChIKey InChI 1.06 SHSJEHQOINBVOB-MPLXTJOBSA-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)n4ccnc4C
SMILES CACTVS 3.385 COCCOCCOc1cc(on1)[CH](C(C)C)C(=O)N2C[CH](O)C[CH]2C(=O)N[CH](C)c3ccc(cc3)n4ccnc4C
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 Cc1nccn1c2ccc(cc2)[C@H](C)NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@@H](c4cc(no4)OCCOCCOC)C(C)C)O
SMILES OpenEye OEToolkits 2.0.7 Cc1nccn1c2ccc(cc2)C(C)NC(=O)C3CC(CN3C(=O)C(c4cc(no4)OCCOCCOC)C(C)C)O
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