GB110   Click here for help

GtoPdb Ligand ID: 6657

Synonyms: GB 110 | GB-110
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 4
Rotatable bonds 17
Topological polar surface area 159.66
Molecular weight 608.37
XLogP 4.8
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES NCC1CCN(CC1)C(=O)c1cccc(c1)CNC(=O)C(C(CC)C)NC(=O)C(NC(=O)c1ccno1)CC1CCCCC1
Isomeric SMILES NCC1CCN(CC1)C(=O)c1cccc(c1)CNC(=O)[C@H](C(CC)C)NC(=O)[C@@H](NC(=O)c1ccno1)CC1CCCCC1
InChI InChI=1S/C33H48N6O5/c1-3-22(2)29(38-30(40)27(19-23-8-5-4-6-9-23)37-31(41)28-12-15-36-44-28)32(42)35-21-25-10-7-11-26(18-25)33(43)39-16-13-24(20-34)14-17-39/h7,10-12,15,18,22-24,27,29H,3-6,8-9,13-14,16-17,19-21,34H2,1-2H3,(H,35,42)(H,37,41)(H,38,40)/t22?,27-,29-/m0/s1
InChI Key HXLQLJFWNKMGET-KCPQSXFMSA-N
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Compound class Synthetic organic
IUPAC Name Click here for help
N-[(2S)-1-[[(2S)-1-[[3-[4-(aminomethyl)piperidine-1-carbonyl]phenyl] methylamino]-3-methyl-1-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan- 2-yl]-1,2-oxazole-5-carboxamide
Synonyms Click here for help
GB 110 | GB-110
Database Links Click here for help
GtoPdb PubChem SID 178103269
PubChem CID 49843508
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