Structural Complex
Chemical ID: A1JPR
IUPAC Name: ~{N}-[2-[3-[[1-[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]-2,5-bis(oxidanylidene)pyrrol-3-yl]amino]phenyl]propan-2-yl]-2-[(3-chloranyl-4-methyl-phenyl)amino]ethanamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(CNc1ccccc1)NCc1cccc(NC2=CC(=O)N([C@H]3CCC(=O)NC3=O)C2=O)c1
InChI: InChI=1S/C24H23N5O5/c30-20-10-9-19(23(33)28-20)29-22(32)12-18(24(29)34)27-17-8-4-5-15(11-17)13-26-21(31)14-25-16-6-2-1-3-7-16/h1-8,11-12,19,25,27H,9-10,13-14H2,(H,26,31)(H,28,30,33)/t19-/m0/s1
InChI Key: HMBMRRKWQIHISZ-IBGZPJMESA-N
Physiochemical Descriptor:
Formula: C27 H28 Cl N5 O5
Molecular weight: 537.995
Hydrogen Bond Acceptor: 7
Hydrogen Bond Donor: 4
Rotatable Bonds: 11
Heavy Atoms: 38
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 ~{N}-[2-[3-[[1-[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]-2,5-bis(oxidanylidene)pyrrol-3-yl]amino]phenyl]propan-2-yl]-2-[(3-chloranyl-4-methyl-phenyl)amino]ethanamide
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C27H28ClN5O5/c1-15-7-8-17(12-19(15)28)29-14-23(35)32-27(2,3)16-5-4-6-18(11-16)30-20-13-24(36)33(26(20)38)21-9-10-22(34)31-25(21)37/h4-8,11-13,21,29-30H,9-10,14H2,1-3H3,(H,32,35)(H,31,34,37)/t21-/m0/s1
InChIKey InChI 1.06 MSILORVPJOTZRH-NRFANRHFSA-N
SMILES_CANONICAL CACTVS 3.385 Cc1ccc(NCC(=O)NC(C)(C)c2cccc(NC3=CC(=O)N([C@H]4CCC(=O)NC4=O)C3=O)c2)cc1Cl
SMILES CACTVS 3.385 Cc1ccc(NCC(=O)NC(C)(C)c2cccc(NC3=CC(=O)N([CH]4CCC(=O)NC4=O)C3=O)c2)cc1Cl
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 Cc1ccc(cc1Cl)NCC(=O)NC(C)(C)c2cccc(c2)NC3=CC(=O)N(C3=O)[C@H]4CCC(=O)NC4=O
SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(cc1Cl)NCC(=O)NC(C)(C)c2cccc(c2)NC3=CC(=O)N(C3=O)C4CCC(=O)NC4=O
Feedback Form
Name
Email
Institute
Feedback