L-054,522   Click here for help

GtoPdb Ligand ID: 2046

Synonyms: L 054522 | L054522
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 9
Hydrogen bond donors 5
Rotatable bonds 16
Topological polar surface area 167.34
Molecular weight 645.36
XLogP 3.38
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES NCCCCC(C(=O)OC(C)(C)C)NC(=O)C(C(c1c[nH]c2c1cccc2)C)NC(=O)N1CCC(CC1)n1c(=O)[nH]c2c1cccc2
Isomeric SMILES NCCCC[C@@H](C(=O)OC(C)(C)C)NC(=O)[C@@H]([C@H](c1c[nH]c2c1cccc2)C)NC(=O)N1CCC(CC1)n1c(=O)[nH]c2c1cccc2
InChI InChI=1S/C35H47N7O5/c1-22(25-21-37-26-12-6-5-11-24(25)26)30(31(43)38-28(14-9-10-18-36)32(44)47-35(2,3)4)40-33(45)41-19-16-23(17-20-41)42-29-15-8-7-13-27(29)39-34(42)46/h5-8,11-13,15,21-23,28,30,37H,9-10,14,16-20,36H2,1-4H3,(H,38,43)(H,39,46)(H,40,45)/t22-,28-,30+/m0/s1
InChI Key WFCIXKAZBUIFTR-PKIMSIDOSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
tert-butyl (2S)-6-amino-2-[[(2R,3S)-3-(1H-indol-3-yl)-2-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]amino]butanoyl]amino]hexanoate
Synonyms Click here for help
L 054522 | L054522
Database Links Click here for help
BindingDB Ligand 50103430
ChEMBL Ligand CHEMBL99895
GtoPdb PubChem SID 135650462
PubChem CID 15965425
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