Structural Complex
Chemical ID: QEP
IUPAC Name: tert-butyl [(2S)-1-(naphthalen-1-yl)-3-{[(2R)-3-oxo-2-(phenylamino)-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}propan-2-yl]carbamate
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(NCc1cccnc1)[C@H](CSCCCc1cccc2ccccc12)Nc1ccccc1
InChI: InChI=1S/C28H29N3OS/c32-28(30-20-22-9-7-17-29-19-22)27(31-25-14-2-1-3-15-25)21-33-18-8-13-24-12-6-11-23-10-4-5-16-26(23)24/h1-7,9-12,14-17,19,27,31H,8,13,18,20-21H2,(H,30,32)/t27-/m0/s1
InChI Key: PBAUSQYEXBSNRG-MHZLTWQESA-N
Physiochemical Descriptor:
Formula: C33 H38 N4 O3 S
Molecular weight: 570.745
Hydrogen Bond Acceptor: 6
Hydrogen Bond Donor: 3
Rotatable Bonds: 12
Heavy Atoms: 41
Systematic name
Program Version Descriptor
ACDLabs 12.01 tert-butyl [(2S)-1-(naphthalen-1-yl)-3-{[(2R)-3-oxo-2-(phenylamino)-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}propan-2-yl]carbamate
OpenEye OEToolkits 2.0.7 ~{tert}-butyl ~{N}-[(2~{S})-1-naphthalen-1-yl-3-[(2~{R})-3-oxidanylidene-2-phenylazanyl-3-(pyridin-3-ylmethylamino)propyl]sulfanyl-propan-2-yl]carbamate
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 CC(OC(=O)NC(CSCC(Nc1ccccc1)C(=O)NCc2cnccc2)Cc3cccc4c3cccc4)(C)C
InChI InChI 1.03 InChI=1S/C33H38N4O3S/c1-33(2,3)40-32(39)37-28(19-26-14-9-13-25-12-7-8-17-29(25)26)22-41-23-30(36-27-15-5-4-6-16-27)31(38)35-21-24-11-10-18-34-20-24/h4-18,20,28,30,36H,19,21-23H2,1-3H3,(H,35,38)(H,37,39)/t28-,30-/m0/s1
InChIKey InChI 1.03 HETXCPWULXTMSC-JDXGNMNLSA-N
SMILES_CANONICAL CACTVS 3.385 CC(C)(C)OC(=O)N[C@H](CSC[C@H](Nc1ccccc1)C(=O)NCc2cccnc2)Cc3cccc4ccccc34
SMILES CACTVS 3.385 CC(C)(C)OC(=O)N[CH](CSC[CH](Nc1ccccc1)C(=O)NCc2cccnc2)Cc3cccc4ccccc34
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CC(C)(C)OC(=O)N[C@@H](Cc1cccc2c1cccc2)CSC[C@@H](C(=O)NCc3cccnc3)Nc4ccccc4
SMILES OpenEye OEToolkits 2.0.7 CC(C)(C)OC(=O)NC(Cc1cccc2c1cccc2)CSCC(C(=O)NCc3cccnc3)Nc4ccccc4
Chemical Database Mapping
Database Reference ID
PubChem 145865309
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