Secretin (1-6)

(3S)-3-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-[[2-[[(2S,3R)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid

Also Known As: Secretin (1-6)|His-ser-asp-gly-thr-phe-ome|Secretin, N-terminal hexapeptide|Histidyl-seryl-aspartyl-glycyl-threonyl-phenylalanine-O-methyl-|(3S)-3-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-[[2-[[(2S,3R)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid|L-Histidyl-L-seryl-L-alpha-aspartylglycyl-L-threonyl-L-phenylalanine|L-Phenylalanine, N-(N-(N-(N-(N-L-histidyl-L-seryl)-L-alpha-aspartyl)glycyl)-L-threonyl)-|(2S,5S,11S,14S,17S)-17-amino-2-benzyl-11-(carboxymethyl)-5-((R)-1-hydroxyethyl)-14-(hydroxymethyl)-18-(1H-imidazol-4-yl)-4,7,10,13,16-pentaoxo-3,6,9,12,15-pentaazaoctadecanoic acid|(3S)-3-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-[[2-[[(2S,3R)-3-hydroxy-1-[[(2S)-1-hydroxy-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid

Molecular Formula	C28H38N8O11
Molecular Weight	662.266 g/mol
LogP	-4.49
Topological Polar Surface Area	315.26 Ų
Hydrogen Bond Donors	11
Hydrogen Bond Acceptors	11
Rotatable Bonds	19
Exact Mass	662.266
Monoisotopic Mass	662.266
Heavy Atoms	47
Complexity	1387.9801

Chemical Identifiers

CAS Number	21012-75-9
SMILES	C[C@H]([C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC2=CN=CN2)N)O