Structural Complex
Chemical ID: QDP
IUPAC Name: tert-butyl [(2S)-1-(naphthalen-1-yl)-3-{[(2S)-3-(naphthalen-1-yl)-1-oxo-1-{(E)-[2-(pyridin-3-yl)ethylidene]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(/N=C/Cc1cccnc1)[C@H](Cc1cccc2ccccc12)SCCCc1cccc2ccccc12
InChI: InChI=1S/C33H30N2OS/c36-33(35-21-19-25-9-7-20-34-24-25)32(23-29-15-6-14-27-11-2-4-18-31(27)29)37-22-8-16-28-13-5-12-26-10-1-3-17-30(26)28/h1-7,9-15,17-18,20-21,24,32H,8,16,19,22-23H2/b35-21+/t32-/m0/s1
InChI Key: WQYXETRNHZQCNC-GYDLQOCGSA-N
Physiochemical Descriptor:
Formula: C38 H39 N3 O3 S
Molecular weight: 617.800
Hydrogen Bond Acceptor: 5
Hydrogen Bond Donor: 1
Rotatable Bonds: 11
Heavy Atoms: 45
Systematic name
Program Version Descriptor
ACDLabs 12.01 tert-butyl [(2S)-1-(naphthalen-1-yl)-3-{[(2S)-3-(naphthalen-1-yl)-1-oxo-1-{(E)-[2-(pyridin-3-yl)ethylidene]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate
OpenEye OEToolkits 2.0.7 ~{tert}-butyl ~{N}-[(2~{S})-1-naphthalen-1-yl-3-[(2~{S})-3-naphthalen-1-yl-1-oxidanylidene-1-[(~{E})-2-pyridin-3-ylethylideneamino]propan-2-yl]sulfanyl-propan-2-yl]carbamate
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 C(SCC(NC(=O)OC(C)(C)C)Cc2c1ccccc1ccc2)(C(=O)\N=C\Cc3cnccc3)Cc4cccc5c4cccc5
InChI InChI 1.03 InChI=1S/C38H39N3O3S/c1-38(2,3)44-37(43)41-32(23-30-16-8-14-28-12-4-6-18-33(28)30)26-45-35(36(42)40-22-20-27-11-10-21-39-25-27)24-31-17-9-15-29-13-5-7-19-34(29)31/h4-19,21-22,25,32,35H,20,23-24,26H2,1-3H3,(H,41,43)/b40-22+/t32-,35-/m0/s1
InChIKey InChI 1.03 WPQAJKXCNNRUNA-QBJSWQKPSA-N
SMILES_CANONICAL CACTVS 3.385 CC(C)(C)OC(=O)N[C@H](CS[C@@H](Cc1cccc2ccccc12)C(=O)N=CCc3cccnc3)Cc4cccc5ccccc45
SMILES CACTVS 3.385 CC(C)(C)OC(=O)N[CH](CS[CH](Cc1cccc2ccccc12)C(=O)N=CCc3cccnc3)Cc4cccc5ccccc45
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CC(C)(C)OC(=O)N[C@@H](Cc1cccc2c1cccc2)CS[C@@H](Cc3cccc4c3cccc4)C(=O)/N=C/Cc5cccnc5
SMILES OpenEye OEToolkits 2.0.7 CC(C)(C)OC(=O)NC(Cc1cccc2c1cccc2)CSC(Cc3cccc4c3cccc4)C(=O)N=CCc5cccnc5
Chemical Database Mapping
Database Reference ID
PubChem 145946127
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