Pseudobactin

(2R,3R)-3-[[(2S)-2-amino-6-[[(1S)-5-[(4-amino-4-oxobutanoyl)amino]-8-hydroxy-9-oxo-1,2,3,4-tetrahydropyrimido[1,2-a]quinoline-1-carbonyl]amino]hexanoyl]amino]-2-hydroxy-4-[[(2S)-1-[[(2R,3R)-3-hydroxy-1-[[(2S)-1-[[(3R)-1-hydroxy-2-oxopiperidin-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

Also Known As: Pseudobactin|Ferric pseudobactin|(2R,3R)-3-[[(2S)-2-amino-6-[[(1S)-5-[(4-amino-4-oxobutanoyl)amino]-8-hydroxy-9-oxo-1,2,3,4-tetrahydropyrimido[1,2-a]quinoline-1-carbonyl]amino]hexanoyl]amino]-2-hydroxy-4-[[(2S)-1-[[(2R,3R)-3-hydroxy-1-[[(2S)-1-[[(3R)-1-hydroxy-2-oxopiperidin-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid|(2R,3R)-3-[[(2S)-2-amino-6-[[(1S)-5-[(4-amino-4-oxobutanoyl)amino]-8-hydroxy-9-oxo1,2,3,4-tetrahydropyrimido[3,2-a]quinoline-1-carbonyl]amino]hexanoyl]amino]-2-hydroxy-4-[[(2S)-1-[[(2R,3R)-3-hydroxy-1-[[(2S)-1-[[(3R)-1-hydroxy-2-oxopiperidin-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid|L-ALANINAMIDE, N6-(((1S)-5-((4-AMINO-1,4-DIOXOBUTYL)AMINO)-2,3-DIHYDRO-8,9-DIHYDROXY-1H-PYRIMIDO(1,2-A)QUINOLIN-1-YL)CARBONYL)-L-LYSYL-(3R)-3-HYDROXY-D-.ALPHA.-ASPARTYL-L-ALANYL-D-ALLOTHREONYL-N-((3R)-1-HYDROXY-2-OXO-3-PIPERIDINYL)-|L-Alaninamide, N6-(((1S)-5-((4-amino-1,4-dioxobutyl)amino)-2,3-dihydro-8,9-dihydroxy-1H-pyrimido(1,2-a)quinolin-1-yl)carbonyl)-L-lysyl-(3R)-3-hydroxy-D-alpha-aspartyl-L-alanyl-D-allothreonyl-N-((3R)-1-hydroxy-2-oxo-3-piperidinyl)-|L-Alaninamide, N6-((5-((4-amino-1,4-dioxobutyl)amino)-2,3-dihydro-8,9-dihydroxy-1H-pyrimido(1,2-a)quinolin-1-yl)carbonyl)-L-lysyl-threo-3-hydroxy-D-alpha-aspartyl-L-alanyl-D-allothreonyl-N-(1-hydroxy-2-oxo-3-piperidinyl)-, (1(S),5(R))-

Molecular Formula	C42H60N12O16
Molecular Weight	988.42505 g/mol
LogP	-4.8651
Topological Polar Surface Area	445.37 Ų
Hydrogen Bond Donors	15
Hydrogen Bond Acceptors	17
Rotatable Bonds	23
Exact Mass	988.42505
Monoisotopic Mass	988.42505
Heavy Atoms	70
Complexity	2359.8967

Chemical Identifiers

CAS Number	76975-04-7
SMILES	C[C@H]([C@H](C(=O)N[C@@H](C)C(=O)N[C@@H]1CCCN(C1=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]([C@H](C(=O)O)O)NC(=O)[C@H](CCCCNC(=O)[C@@H]2CCNC3=C(C=C4C=C(C(=O)C=C4N23)O)NC(=O)CCC(=O)N)N)O