Structural Complex
Chemical ID: QW6
IUPAC Name: 4-[[(2~{S})-2-[4-(5-chloranyl-2-cyano-phenyl)-3-methoxy-6-oxidanylidene-2,5-dihydropyridin-1-yl]-3-[(2~{S})-oxan-2-yl]propanoyl]amino]benzoic acid
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(Nc1ccccc1)[C@H](C[C@@H]1CCCCO1)N1CC=C(c2ccccc2)CC1=O
InChI: InChI=1S/C25H28N2O3/c28-24-17-20(19-9-3-1-4-10-19)14-15-27(24)23(18-22-13-7-8-16-30-22)25(29)26-21-11-5-2-6-12-21/h1-6,9-12,14,22-23H,7-8,13,15-18H2,(H,26,29)/t22-,23-/m0/s1
InChI Key: FWVQPTPXMGDJBA-GOTSBHOMSA-N
Physiochemical Descriptor:
Formula: C28 H28 Cl N3 O6
Molecular weight: 537.991
Hydrogen Bond Acceptor: 7
Hydrogen Bond Donor: 2
Rotatable Bonds: 9
Heavy Atoms: 38
Systematic name
Program Version Descriptor
OpenEye OEToolkits 3.1.0.0 4-[[(2~{S})-2-[4-(5-chloranyl-2-cyano-phenyl)-3-methoxy-6-oxidanylidene-2,5-dihydropyridin-1-yl]-3-[(2~{S})-oxan-2-yl]propanoyl]amino]benzoic acid
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C28H28ClN3O6/c1-37-25-16-32(26(33)14-23(25)22-12-19(29)8-5-18(22)15-30)24(13-21-4-2-3-11-38-21)27(34)31-20-9-6-17(7-10-20)28(35)36/h5-10,12,21,24H,2-4,11,13-14,16H2,1H3,(H,31,34)(H,35,36)/t21-,24-/m0/s1
InChIKey InChI 1.06 XPOJHDGTOPIBNZ-URXFXBBRSA-N
SMILES_CANONICAL CACTVS 3.385 COC1=C(CC(=O)N(C1)[C@@H](C[C@@H]2CCCCO2)C(=O)Nc3ccc(cc3)C(O)=O)c4cc(Cl)ccc4C#N
SMILES CACTVS 3.385 COC1=C(CC(=O)N(C1)[CH](C[CH]2CCCCO2)C(=O)Nc3ccc(cc3)C(O)=O)c4cc(Cl)ccc4C#N
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 COC1=C(CC(=O)N(C1)[C@@H](C[C@@H]2CCCCO2)C(=O)Nc3ccc(cc3)C(=O)O)c4cc(ccc4C#N)Cl
SMILES OpenEye OEToolkits 3.1.0.0 COC1=C(CC(=O)N(C1)C(CC2CCCCO2)C(=O)Nc3ccc(cc3)C(=O)O)c4cc(ccc4C#N)Cl
Chemical Database Mapping
Database Reference ID
PubChem 168477808
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