L-779,976   Click here for help

GtoPdb Ligand ID: 2050

Synonyms: L 779976 | L-779976
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 5
Rotatable bonds 11
Topological polar surface area 141.04
Molecular weight 585.34
XLogP 3.09
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES NCC1CCCC(C1)CNC(=O)C(C(c1c[nH]c2c1cccc2)C)NC(=O)N1CCC(CC1)n1c(=O)[nH]c2c1cccc2
Isomeric SMILES NC[C@@H]1CCC[C@H](C1)CNC(=O)[C@@H]([C@H](c1c[nH]c2c1cccc2)C)NC(=O)N1CCC(CC1)n1c(=O)[nH]c2c1cccc2
InChI InChI=1S/C33H43N7O3/c1-21(26-20-35-27-10-3-2-9-25(26)27)30(31(41)36-19-23-8-6-7-22(17-23)18-34)38-32(42)39-15-13-24(14-16-39)40-29-12-5-4-11-28(29)37-33(40)43/h2-5,9-12,20-24,30,35H,6-8,13-19,34H2,1H3,(H,36,41)(H,37,43)(H,38,42)/t21-,22+,23+,30+/m0/s1
InChI Key DDVPVAOEMZRZQU-JONNCTARSA-N
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Compound class Synthetic organic
IUPAC Name Click here for help
N-[(2R,3S)-1-[[(1R,3R)-3-(aminomethyl)cyclohexyl]methylamino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide
Synonyms Click here for help
L 779976 | L-779976
Database Links Click here for help
GtoPdb PubChem SID 135650495
PubChem CID 5311372
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