PD157672   Click here for help

GtoPdb Ligand ID: 2125

Synonyms: PD 157672 | PD-157672 | PD157,672
Compound class: Synthetic organic
Comment: There is some ambiguity in the literature as to the exact structure of this ligand. Activity data in PubChem is also listed against CID 190946.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 10
Hydrogen bond donors 5
Rotatable bonds 22
Topological polar surface area 151.65
Molecular weight 581.36
XLogP 4.2
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES NC(=O)NCCCCCCCNC(=O)C(Cc1ccccc1)(NC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C
Isomeric SMILES NC(=O)NCCCCCCCNC(=O)[C@@](Cc1ccccc1)(NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C
InChI InChI=1S/C32H47N5O5/c1-31(2,3)42-30(41)36-26(22-24-16-10-8-11-17-24)27(38)37-32(4,23-25-18-12-9-13-19-25)28(39)34-20-14-6-5-7-15-21-35-29(33)40/h8-13,16-19,26H,5-7,14-15,20-23H2,1-4H3,(H,34,39)(H,36,41)(H,37,38)(H3,33,35,40)/t26-,32+/m0/s1
InChI Key BYVRLIUFCGUMSP-XYFQYJLHSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
tert-butyl N-[(2S)-1-[[(2R)-1-[7-(carbamoylamino)heptylamino]-2-methyl-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
Synonyms Click here for help
PD 157672 | PD-157672 | PD157,672
Database Links Click here for help
BindingDB Ligand 50050649
CAS Registry No. 159698-59-6 (source: Scifinder)
ChEMBL Ligand CHEMBL444832
GtoPdb PubChem SID 135650800
PubChem CID 5311350
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