CI-1015   

GtoPdb Ligand ID: 872

Synonyms: CI 1015 | CI1015 | PD 144598
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 4
Rotatable bonds 9
Topological polar surface area 103.45
Molecular weight 493.29
XLogP 5.14
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES O=C(NC(C(=O)NC1CCCCC1O)(Cc1c[nH]c2c1cccc2)C)OC12CC3CC(C2)CC(C1)C3
Isomeric SMILES O=C(N[C@@](C(=O)N[C@H]1CCCC[C@@H]1O)(Cc1c[nH]c2c1cccc2)C)OC12CC3CC(C2)CC(C1)C3
InChI InChI=1S/C29H39N3O4/c1-28(26(34)31-24-8-4-5-9-25(24)33,16-21-17-30-23-7-3-2-6-22(21)23)32-27(35)36-29-13-18-10-19(14-29)12-20(11-18)15-29/h2-3,6-7,17-20,24-25,30,33H,4-5,8-16H2,1H3,(H,31,34)(H,32,35)/t18?,19?,20?,24-,25-,28+,29?/m0/s1
InChI Key UOFRODPUIMDZTB-HDCXSGMISA-N
Classification
Compound class Synthetic organic
IUPAC Name
1-adamantyl N-[(2R)-1-[[(1S,2S)-2-hydroxycyclohexyl]amino]-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl]carbamate
Synonyms
CI 1015 | CI1015 | PD 144598
Database Links
CAS Registry No. 156672-01-4 (source: Scifinder)
GtoPdb PubChem SID 135650092
PubChem CID 3074331
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