Edeine D

(2R,6S,7R)-6-amino-2-[[(2S)-3-amino-2-[[(3R)-3-amino-3-hydroxypropanoyl]-[(2S)-3-amino-2-phenylpropanoyl]amino]propanoyl]amino]-9-[[2-[3-(4-aminobutylamino)propylamino]acetyl]amino]-7-hydroxy-9-oxononanoic acid

Also Known As: Edeine D|1-(D-3-Phenyl-beta-alanine)edeine A1|KST-1A5476|(2R,6S,7R)-6-amino-2-[[(2S)-3-amino-2-[[(3R)-3-amino-3-hydroxypropanoyl]-[(2S)-3-amino-2-phenylpropanoyl]amino]propanoyl]amino]-9-[[2-[3-(4-aminobutylamino)propylamino]acetyl]amino]-7-hydroxy-9-oxononanoic acid|(2r,6s,7r)-6-amino-2-({3-amino-n-[(3r)-3-amino-3-hydroxypropanoyl]-n-[(2s)-3-amino-2-phenylpropanoyl]-l-alanyl}amino)-9-[(n-{3-[(4-aminobutyl)amino]propyl}glycyl)amino]-7-hydroxy-9-oxononanoic acid|(2R,6S,7R)-6-amino-2-(((2S)-3-amino-2-(((3R)-3-amino-3-hydroxypropanoyl)-((2S)-3-amino-2-phenylpropanoyl)amino)propanoyl)amino)-9-((2-(3-(4-aminobutylamino)propylamino)acetyl)amino)-7-hydroxy-9-oxononanoic acid|(2R,6S,7R)-6-amino-2-[[(2S)-3-amino-2-[[(3R)-3-amino-3-hydroxy-propanoyl]-[(2S)-3-amino-2-phenyl-propanoyl]amino]propanoyl]amino]-8-[[2-[3-(4-aminobutylamino)propylamino]acetyl]carbamoyl]-7-hydroxy-octanoic acid|L-Alaninamide, (S)-3-phenyl-beta-alanyl-(S)-2-hydroxy-beta-alanyl-3-amino-N-(5-amino-8-((2-((3-((4-aminobutyl)amino)propyl)amino)-2-oxoethyl)amino)-1-carboxy-6-hydroxy-8-oxooctyl)-, (1R-(1R*,5S*,6R*))-

Molecular Formula	C33H58N10O9
Molecular Weight	738.43884 g/mol
LogP	-7.6
Topological Polar Surface Area	345.0 Ų
Hydrogen Bond Donors	12
Hydrogen Bond Acceptors	16
Rotatable Bonds	27
Exact Mass	738.43884
Monoisotopic Mass	738.43884
Heavy Atoms	52
Complexity	1110.0

Chemical Identifiers

CAS Number	5345-19-7
SMILES	C1=CC=C(C=C1)[C@@H](CN)C(=O)N([C@@H](CN)C(=O)N[C@H](CCC[C@@H]([C@@H](CC(=O)NC(=O)CNCCCNCCCCN)O)N)C(=O)O)C(=O)C[C@H](N)O
InChIKey	FPJBIRIVZPUIOL-DDURVGIBSA-N