L-Seryl-(3R)-N-[(4R,7S)-4-{[(1S)-1-Carboxyethyl]Carbamoyl}-12,14-Dihydroxy-11-Methyl-6,10-Dioxo-1,3,4,5,6,7,8,10-Octahydro-9,2,5-Benzoxathiazacyclododecin-7-Yl]-3-Hydroxy-L-Prolinamide

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Properties Simple | Detailed

Formula C26H35N5O12S
IUPAC Name (2s)-2-[[(5r,8s)-8-[[(2s,3r)-1-[(2s)-2-amino-3-hydroxy-propanoyl]-3-hydroxy-pyrrolidine-2-carbonyl]amino]-14,16-dihydroxy-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carbonyl]amino]propanoic acid
Molecular Mass 641.647 g·mol−1
Heat of Formation -2141.4 ± 16.7 kJ·mol−1
Dipole Moment 6.71 ± 1.08 D
Volume 708.87 Å 3
Surface Area 548.21 Å 2
HOMO Energy -8.49 ± 0.55 eV
LUMO Energy -0.68 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-2-[[(5s,8r)-5-[[(2s,3r)-1-[(2s)-2-amino-3-hydroxy-propanoyl]-3-hydroxy-pyrrolidin-2-yl]carbonylamino]-13,15-dihydroxy-16-methyl-2,6-dioxo-3-oxa-10-thia-7-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-8-yl]carbonylamino]propanoic acid
  • (2s)-2-[[(5s,8r)-5-[[(2s,3r)-1-[(2s)-2-amino-3-hydroxy-propanoyl]-3-hydroxy-pyrrolidine-2-carbonyl]amino]-13,15-dihydroxy-16-methyl-2,6-dioxo-3-oxa-10-thia-7-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-8-carbonyl]amino]propanoic acid
  • (2s)-2-[[(5s,8r)-5-[[(2s,3r)-1-[(2s)-2-amino-3-hydroxy-propanoyl]-3-hydroxy-pyrrolidine-2-carbonyl]amino]-13,15-dihydroxy-2,6-diketo-16-methyl-3-oxa-10-thia-7-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-8-carbonyl]amino]propionic acid
  • (2s)-2-[[[(5s,8r)-5-[[[(2s,3r)-1-[(2s)-2-amino-3-hydroxy-1-oxopropyl]-3-hydroxy-2-pyrrolidinyl]-oxomethyl]amino]-13,15-dihydroxy-16-methyl-2,6-dioxo-3-oxa-10-thia-7-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-8-yl]-oxomethyl]amino]propanoic acid
  • l-alanine, n-(s-((2-carboxy-4,6-dihydroxy-3-methylphenyl)methyl)-n-(n-(cis-3-hydroxy-1-l-seryl-l-prolyl)-l-seryl)-l-cysteinyl)-, kappa-lactone
  • ro 09-1437
InChIKey HMHQWJDFNVJCHA-BTZKOOKSSA-N
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