Structural Complex
Chemical ID: QDY
IUPAC Name: tert-butyl [(2R)-1-(naphthalen-1-yl)-3-{[(2S)-1-oxo-3-phenyl-1-{[2-(pyridin-3-yl)ethyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(NCCc1cccnc1)[C@H](Cc1ccccc1)SCCCc1cccc2ccccc12
InChI: InChI=1S/C29H30N2OS/c32-29(31-19-17-24-11-7-18-30-22-24)28(21-23-9-2-1-3-10-23)33-20-8-15-26-14-6-13-25-12-4-5-16-27(25)26/h1-7,9-14,16,18,22,28H,8,15,17,19-21H2,(H,31,32)/t28-/m0/s1
InChI Key: MIRQAYFDGILHIX-NDEPHWFRSA-N
Physiochemical Descriptor:
Formula: C34 H39 N3 O3 S
Molecular weight: 569.757
Hydrogen Bond Acceptor: 5
Hydrogen Bond Donor: 2
Rotatable Bonds: 12
Heavy Atoms: 41
Systematic name
Program Version Descriptor
ACDLabs 12.01 tert-butyl [(2R)-1-(naphthalen-1-yl)-3-{[(2S)-1-oxo-3-phenyl-1-{[2-(pyridin-3-yl)ethyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate
OpenEye OEToolkits 2.0.7 ~{tert}-butyl ~{N}-[(2~{R})-1-naphthalen-1-yl-3-[(2~{S})-1-oxidanylidene-3-phenyl-1-(2-pyridin-3-ylethylamino)propan-2-yl]sulfanyl-propan-2-yl]carbamate
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 C(C(NC(OC(C)(C)C)=O)Cc2c1ccccc1ccc2)SC(C(NCCc3cccnc3)=O)Cc4ccccc4
InChI InChI 1.03 InChI=1S/C34H39N3O3S/c1-34(2,3)40-33(39)37-29(22-28-16-9-15-27-14-7-8-17-30(27)28)24-41-31(21-25-11-5-4-6-12-25)32(38)36-20-18-26-13-10-19-35-23-26/h4-17,19,23,29,31H,18,20-22,24H2,1-3H3,(H,36,38)(H,37,39)/t29-,31+/m1/s1
InChIKey InChI 1.03 GBALYMNAVPEZPA-VEEOACQBSA-N
SMILES_CANONICAL CACTVS 3.385 CC(C)(C)OC(=O)N[C@@H](CS[C@@H](Cc1ccccc1)C(=O)NCCc2cccnc2)Cc3cccc4ccccc34
SMILES CACTVS 3.385 CC(C)(C)OC(=O)N[CH](CS[CH](Cc1ccccc1)C(=O)NCCc2cccnc2)Cc3cccc4ccccc34
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CC(C)(C)OC(=O)N[C@H](Cc1cccc2c1cccc2)CS[C@@H](Cc3ccccc3)C(=O)NCCc4cccnc4
SMILES OpenEye OEToolkits 2.0.7 CC(C)(C)OC(=O)NC(Cc1cccc2c1cccc2)CSC(Cc3ccccc3)C(=O)NCCc4cccnc4
Chemical Database Mapping
Database Reference ID
ChEMBL CHEMBL4644724
PubChem 145865312
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