Boc-KE

HCID 24978596

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Basic information

CAS: 1135283-56-5
Standard SMILES: CC(C)(C)OC(=O)CC[C@@H](C(=O)NCCCCCCCCCCC(=O)N1CCN(C(=O)OC(C)(C)C)CC1)n1cc(CCCCCNC(=O)OC(C)(C)C)nn1
InChIKey: VQVLAIRGNRYPFC-XIFFEERXSA-N
Molecular formula: C41H73N7O8
Average molar mass: 792.1 g/mol
Monoisotopic mass: 791.55206231

Names & identifiers

Preferred name: Boc-KE
IUPAC: tert-butyl 4-[11-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]triazol-1-yl]-5-oxopentanoyl]amino]undecanoyl]piperazine-1-carboxylate

Names & synonyms

Boc-KEMLS002153744CHEMBL1316041SCHEMBL12189226DTXSID001098555HMS2212A041135283-56-5SMR0012311701,1-Dimethylethyl 4-[11-[[(2S)-5-(1,1-dimethylethoxy)-2-[4-[5-[[(1,1-dimethylethoxy)carbonyl]amino]pentyl]-1H-1,2,3-triazol-1-yl]-1,5-dioxopentyl]amino]-1-oxoundecyl]-1-piperazinecarboxylate

Database identifiers

CAS: 1135283-56-5
PubChem CID: 24978596
DTXSID: DTXSID001098555
ChEMBL: CHEMBL1316041

Properties

Computed structural properties

XLogP: 6.3
Topological polar surface area: 174 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 10
Rotatable bonds: 28
Heavy atoms: 56
Formal charge: 0
Complexity: 1,210

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