N,N-[2,5-O-di-2-fluoro-benzyl-glucaryl]-di-[1-amino-indan-2-ol]

HCID 445306

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Basic information

CAS: 214139-29-4
Standard SMILES: O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](OCc1ccccc1F)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1F)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: LYHLPPXMBKMSSZ-JQFCFGFHSA-N
Molecular formula: C38H38F2N2O8
Average molar mass: 688.7 g/mol
Monoisotopic mass: 688.2596225

Names & identifiers

Preferred name: N,N-[2,5-O-di-2-fluoro-benzyl-glucaryl]-di-[1-amino-indan-2-ol]
IUPAC: (2R,3R,4R,5R)-2,5-bis[(2-fluorophenyl)methoxy]-3,4-dihydroxy-N,N'-bis[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]hexanediamide

Names & synonyms

INHIBITOR BEA403N,N-[2,5-O-DI-2-FLUORO-BENZYL-GLUCARYL]-DI-[1-AMINO-INDAN-2-OL]N,N-(2,5-O-di-2-fluoro-benzyl-glucaryl)-di-(1-amino-indan-2-ol)RefChem:8221061ec0BDBM359(2R,3R,4R,5R)-2,5-bis[(2-fluorophenyl)methoxy]-3,4-dihydroxy-N,N'-bis[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]hexanediamideSCHEMBL59678511-Valine Methylamide deriv. 12DTXSID001111979DB02629214139-29-4

Show more names

PD059904NS00071694Q27458362(2R,3R,4R,5R)-2,5-bis[(2-fluorobenzyl)oxy]-3,4-dihydroxy-N,N'-bis[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]hexanediamide (non-preferred name)(2R,3R,4R,5R)-2,5-bis[(2-fluorophenyl)methoxy]-3,4-dihydroxy-N,N'-bis[(1S,2R)-2-hydroxyindan-1-yl]hexanediamide(2R,3R,4R,5R)-2,5-Bis[(2-fluorophenyl)methoxy]-3,4-dihydroxy-N~1~,N~6~-bis[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]hexanediamideN1, N6-Bis[(1S,2R)-hydroxy-1-(S)indanyl]-(2R,3R,4R,5R)-2,5-bis-(2-fluorobenzyloxy)-3,4-dihydroxyhexanediamideN1,N6-Bis-[(2R)-hydroxy-1(S)-indanyl]-(2R,3R,4R,5R)-2.5-bis-(2-fluorobenzyloxy)-3,4-dihydroxyhexanediamide

Database identifiers

CAS: 214139-29-4
PubChem CID: 445306

Properties

Computed structural properties

XLogP: 3.6
Topological polar surface area: 158 Å²
Hydrogen bond donors: 6
Hydrogen bond acceptors: 10
Rotatable bonds: 13
Heavy atoms: 50
Formal charge: 0
Complexity: 1,040

Experimental & physicochemical properties

DrugsPharmaceuticals -> Listed in ZINC15

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