Structural Complex
Chemical ID: NH0
IUPAC Name: tert-butyl [(2S)-1-{[(2R)-1-oxo-3-phenyl-1-{[2-(pyridin-4-yl)ethyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(NCCc1ccncc1)[C@@H](Cc1ccccc1)SCCCc1ccccc1
InChI: InChI=1S/C25H28N2OS/c28-25(27-18-15-22-13-16-26-17-14-22)24(20-23-10-5-2-6-11-23)29-19-7-12-21-8-3-1-4-9-21/h1-6,8-11,13-14,16-17,24H,7,12,15,18-20H2,(H,27,28)/t24-/m1/s1
InChI Key: VQCNOLLVXIPUAA-XMMPIXPASA-N
Physiochemical Descriptor:
Formula: C30 H37 N3 O3 S
Molecular weight: 519.698
Hydrogen Bond Acceptor: 5
Hydrogen Bond Donor: 2
Rotatable Bonds: 12
Heavy Atoms: 37
Systematic name
Program Version Descriptor
ACDLabs 12.01 tert-butyl [(2S)-1-{[(2R)-1-oxo-3-phenyl-1-{[2-(pyridin-4-yl)ethyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate
OpenEye OEToolkits 2.0.7 ~{tert}-butyl ~{N}-[(2~{S})-1-[(2~{R})-1-oxidanylidene-3-phenyl-1-(2-pyridin-4-ylethylamino)propan-2-yl]sulfanyl-3-phenyl-propan-2-yl]carbamate
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 CC(C)(C)OC(=O)NC(Cc1ccccc1)CSC(Cc1ccccc1)C(=O)NCCc1ccncc1
InChI InChI 1.03 InChI=1S/C30H37N3O3S/c1-30(2,3)36-29(35)33-26(20-24-10-6-4-7-11-24)22-37-27(21-25-12-8-5-9-13-25)28(34)32-19-16-23-14-17-31-18-15-23/h4-15,17-18,26-27H,16,19-22H2,1-3H3,(H,32,34)(H,33,35)/t26-,27+/m0/s1
InChIKey InChI 1.03 JGGRDZOOKJGTKG-RRPNLBNLSA-N
SMILES_CANONICAL CACTVS 3.385 CC(C)(C)OC(=O)N[C@H](CS[C@H](Cc1ccccc1)C(=O)NCCc2ccncc2)Cc3ccccc3
SMILES CACTVS 3.385 CC(C)(C)OC(=O)N[CH](CS[CH](Cc1ccccc1)C(=O)NCCc2ccncc2)Cc3ccccc3
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)CS[C@H](Cc2ccccc2)C(=O)NCCc3ccncc3
SMILES OpenEye OEToolkits 2.0.7 CC(C)(C)OC(=O)NC(Cc1ccccc1)CSC(Cc2ccccc2)C(=O)NCCc3ccncc3
Chemical Database Mapping
Database Reference ID
PubChem 164575508
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