TIPPψ   Click here for help

GtoPdb Ligand ID: 1637

Synonyms: TIPP-psi
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 5
Rotatable bonds 15
Topological polar surface area 144.99
Molecular weight 620.3
XLogP 1.85
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES Oc1ccc(cc1)CC(C(=O)N1Cc2ccccc2CC1CNC(C(=O)NC(C(=O)O)Cc1ccccc1)Cc1ccccc1)N
Isomeric SMILES Oc1ccc(cc1)C[C@@H](C(=O)N1Cc2ccccc2C[C@H]1CN[C@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)Cc1ccccc1)N
InChI InChI=1S/C37H40N4O5/c38-32(19-27-15-17-31(42)18-16-27)36(44)41-24-29-14-8-7-13-28(29)22-30(41)23-39-33(20-25-9-3-1-4-10-25)35(43)40-34(37(45)46)21-26-11-5-2-6-12-26/h1-18,30,32-34,39,42H,19-24,38H2,(H,40,43)(H,45,46)/t30-,32-,33-,34-/m0/s1
InChI Key RPKMHCAOERKVEC-DYTOPAQESA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2S)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
Synonyms Click here for help
TIPP-psi
Database Links Click here for help
CAS Registry No. 159992-07-1
ChEMBL Ligand CHEMBL3038183
GtoPdb PubChem SID 135651267
PubChem CID 5311481
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