Structural Complex
Chemical ID: A1J21
IUPAC Name: 4-[[cyclopropyl-[(~{Z})-2-methyl-4-(5-oxidanylidene-2~{H}-1,4-oxazin-3-yl)but-3-enoyl]amino]methyl]-~{N}-[3-[2-[[4-(hydroxymethyl)phenyl]carbonyl-methyl-amino]ethyl]phenyl]benzamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1COCC(/C=C\CC(=O)N(Cc2ccc(C(=O)Nc3cccc(CCNC(=O)c4ccccc4)c3)cc2)C2CC2)=N1
InChI: InChI=1S/C34H34N4O5/c39-31-23-43-22-29(36-31)10-5-11-32(40)38(30-16-17-30)21-25-12-14-27(15-13-25)34(42)37-28-9-4-6-24(20-28)18-19-35-33(41)26-7-2-1-3-8-26/h1-10,12-15,20,30H,11,16-19,21-23H2,(H,35,41)(H,37,42)/b10-5-
InChI Key: YRJFIOODYXDPEO-YHYXMXQVSA-N
Physiochemical Descriptor:
Formula: C37 H40 N4 O6
Molecular weight: 636.737
Hydrogen Bond Acceptor: 6
Hydrogen Bond Donor: 2
Rotatable Bonds: 16
Heavy Atoms: 47
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 4-[[cyclopropyl-[(~{Z})-2-methyl-4-(5-oxidanylidene-2~{H}-1,4-oxazin-3-yl)but-3-enoyl]amino]methyl]-~{N}-[3-[2-[[4-(hydroxymethyl)phenyl]carbonyl-methyl-amino]ethyl]phenyl]benzamide
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C37H40N4O6/c1-25(6-15-32-23-47-24-34(43)38-32)36(45)41(33-16-17-33)21-27-7-11-29(12-8-27)35(44)39-31-5-3-4-26(20-31)18-19-40(2)37(46)30-13-9-28(22-42)10-14-30/h3-15,20,25,33,42H,16-19,21-24H2,1-2H3,(H,39,44)/b15-6-/t25-/m1/s1
InChIKey InChI 1.06 AIMZAKOWTDKKHP-HNECRKQMSA-N
SMILES_CANONICAL CACTVS 3.385 C[C@H](\C=C/C1=NC(=O)COC1)C(=O)N(Cc2ccc(cc2)C(=O)Nc3cccc(CCN(C)C(=O)c4ccc(CO)cc4)c3)C5CC5
SMILES CACTVS 3.385 C[CH](C=CC1=NC(=O)COC1)C(=O)N(Cc2ccc(cc2)C(=O)Nc3cccc(CCN(C)C(=O)c4ccc(CO)cc4)c3)C5CC5
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CC(/C=C\C1=NC(=O)COC1)C(=O)N(Cc2ccc(cc2)C(=O)Nc3cccc(c3)CCN(C)C(=O)c4ccc(cc4)CO)C5CC5
SMILES OpenEye OEToolkits 2.0.7 CC(C=CC1=NC(=O)COC1)C(=O)N(Cc2ccc(cc2)C(=O)Nc3cccc(c3)CCN(C)C(=O)c4ccc(cc4)CO)C5CC5
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