Structural Complex
Chemical ID: A1JO9
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-[6-(4-methyl-1,3-thiazol-5-yl)pyridin-3-yl]ethyl]-4-oxidanyl-pyrrolidine-2-carboxamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(NCc1ccc(-c2cncs2)nc1)[C@@H]1CCCN1C(=O)Cc1ccno1
InChI: InChI=1S/C19H19N5O3S/c25-18(8-14-5-6-23-27-14)24-7-1-2-16(24)19(26)22-10-13-3-4-15(21-9-13)17-11-20-12-28-17/h3-6,9,11-12,16H,1-2,7-8,10H2,(H,22,26)/t16-/m0/s1
InChI Key: GFAGHRDUURAPGD-INIZCTEOSA-N
Physiochemical Descriptor:
Formula: C29 H39 N5 O7 S
Molecular weight: 601.714
Hydrogen Bond Acceptor: 11
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-[6-(4-methyl-1,3-thiazol-5-yl)pyridin-3-yl]ethyl]-4-oxidanyl-pyrrolidine-2-carboxamide
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C29H39N5O7S/c1-17(2)26(24-13-25(33-41-24)40-11-10-39-9-8-38-5)29(37)34-15-21(35)12-23(34)28(36)32-18(3)20-6-7-22(30-14-20)27-19(4)31-16-42-27/h6-7,13-14,16-18,21,23,26,35H,8-12,15H2,1-5H3,(H,32,36)/t18-,21+,23-,26+/m0/s1
InChIKey InChI 1.06 USFFEOIWVBWREY-CVGMMOOQSA-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(nc3)c4scnc4C
SMILES CACTVS 3.385 COCCOCCOc1cc(on1)[CH](C(C)C)C(=O)N2C[CH](O)C[CH]2C(=O)N[CH](C)c3ccc(nc3)c4scnc4C
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 Cc1c(scn1)c2ccc(cn2)[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 Cc1c(scn1)c2ccc(cn2)C(C)NC(=O)C3CC(CN3C(=O)C(c4cc(no4)OCCOCCOC)C(C)C)O
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