Ebiratide acetate

acetic acid;(4S)-5-[[(2S)-1-[[(2S)-1-[[(2R)-6-amino-1-[[(2S)-1-(8-aminooctylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-[[(2S)-2-amino-4-methylsulfonylbutanoyl]amino]-5-oxopentanoic acid

Also Known As: Ebiratide acetate|Ebiratide triacetate|Hoe-427|acetic acid; (4S)-5-[[(2S)-1-[[(2S)-1-[[(2R)-6-amino-1-[[(2S)-1-(8-aminooctylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-[[(2S)-2-amino-4-methylsulfonylbutanoyl]amino]-5-oxopentanoic acid|L-PHENYLALANINAMIDE, (2S)-2-AMINO-4-(METHYLSULFONYL)BUTANOYL-L-.ALPHA.-GLUTAMYL-L-HISTIDYL-L-PHENYLALANYL-D-LYSYL-N.ALPHA.-(8-AMINOOCTYL)-, TRIACETATE

Molecular Formula	C54H85N11O16S
Molecular Weight	1175.5896 g/mol
LogP	0.3056
Topological Polar Surface Area	464.68 Ų
Hydrogen Bond Donors	14
Hydrogen Bond Acceptors	16
Rotatable Bonds	35
Exact Mass	1175.5896
Monoisotopic Mass	1175.5896
Heavy Atoms	82
Complexity	2466.9634

Chemical Identifiers

CAS Number	115994-46-2
SMILES	CC(=O)O.CC(=O)O.CC(=O)O.CS(=O)(=O)CC[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)NCCCCCCCCN)N