Structural Complex
Chemical ID: QES
IUPAC Name: tert-butyl [(2R)-1-(1H-indol-3-yl)-3-{[(2S)-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](CSCCCc1c[nH]c2ccccc12)Nc1ccccc1
InChI: InChI=1S/C26H28N4OS/c31-26(29-17-20-8-6-14-27-16-20)25(30-22-10-2-1-3-11-22)19-32-15-7-9-21-18-28-24-13-5-4-12-23(21)24/h1-6,8,10-14,16,18,25,28,30H,7,9,15,17,19H2,(H,29,31)/t25-/m1/s1
InChI Key: GWLCXTQLYLJTEW-RUZDIDTESA-N
Physiochemical Descriptor:
Formula: C31 H37 N5 O3 S
Molecular weight: 559.722
Hydrogen Bond Acceptor: 6
Hydrogen Bond Donor: 4
Rotatable Bonds: 12
Heavy Atoms: 40
Systematic name
Program Version Descriptor
ACDLabs 12.01 tert-butyl [(2R)-1-(1H-indol-3-yl)-3-{[(2S)-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~{R})-1-(1~{H}-indol-3-yl)-3-[(2~{S})-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(NC(CSCC(C(NCc1cnccc1)=O)Nc2ccccc2)Cc4c3c(cccc3)nc4)=O)(C)C
InChI InChI 1.03 InChI=1S/C31H37N5O3S/c1-31(2,3)39-30(38)36-25(16-23-19-33-27-14-8-7-13-26(23)27)20-40-21-28(35-24-11-5-4-6-12-24)29(37)34-18-22-10-9-15-32-17-22/h4-15,17,19,25,28,33,35H,16,18,20-21H2,1-3H3,(H,34,37)(H,36,38)/t25-,28-/m1/s1
InChIKey InChI 1.03 YCHZAYWZVPKZNW-LEAFIULHSA-N
SMILES_CANONICAL CACTVS 3.385 CC(C)(C)OC(=O)N[C@@H](CSC[C@@H](Nc1ccccc1)C(=O)NCc2cccnc2)Cc3c[nH]c4ccccc34
SMILES CACTVS 3.385 CC(C)(C)OC(=O)N[CH](CSC[CH](Nc1ccccc1)C(=O)NCc2cccnc2)Cc3c[nH]c4ccccc34
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CC(C)(C)OC(=O)N[C@H](Cc1c[nH]c2c1cccc2)CSC[C@H](C(=O)NCc3cccnc3)Nc4ccccc4
SMILES OpenEye OEToolkits 2.0.7 CC(C)(C)OC(=O)NC(Cc1c[nH]c2c1cccc2)CSCC(C(=O)NCc3cccnc3)Nc4ccccc4
Chemical Database Mapping
Database Reference ID
PubChem 145865308
Feedback Form
Name
Email
Institute
Feedback