5-[(3-Carboxybenzyl)Oxy]-N-(Ethylsulfonyl)-D-Tryptophyl-N~1~-(4-Carbamimidoylbenzyl)-L-Glutamamide

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Properties Simple | Detailed

Formula C34H39N7O8S
IUPAC Name 3-[[3-[(2r)-3-[[(1s)-4-amino-1-[(4-carbamimidoylphenyl)methylcarbamoyl]-4-oxo-butyl]amino]-2-(ethylsulfonylamino)-3-oxo-propyl]-7h-indol-1-ium-7-id-5-yl]oxymethyl]benzoic acid
Molecular Mass 705.781 g·mol−1
Heat of Formation -1080.8 ± 16.7 kJ·mol−1
Dipole Moment 7.04 ± 1.08 D
Volume 825.48 Å 3
Surface Area 691.4 Å 2
HOMO Energy -8.62 ± 0.55 eV
LUMO Energy -0.75 ± eV
Point Group Symmetry C1
Synonyms
  • 3-[[3-[(2r)-3-[[(1s)-1-[(4-amidinobenzyl)carbamoyl]-4-amino-4-keto-butyl]amino]-2-(ethylsulfonylamino)-3-keto-propyl]-1h-indol-5-yl]oxymethyl]benzoic acid
  • 3-[[3-[(2r)-3-[[(1s)-4-amino-1-[(4-carbamimidoylphenyl)methylcarbamoyl]-4-oxo-butyl]amino]-2-(ethylsulfonylamino)-3-oxo-propyl]-1h-indol-5-yl]oxymethyl]benzoic acid
  • 3-[[3-[(2r)-3-[[(1s)-4-amino-1-[[(4-carbamimidoylphenyl)methylamino]-oxomethyl]-4-oxobutyl]amino]-2-(ethylsulfonylamino)-3-oxopropyl]-1h-indol-5-yl]oxymethyl]benzoic acid
  • 3-[[3-[(2r)-3-[[(2s)-5-amino-1-[(4-carbamimidoylphenyl)methylamino]-1,5-dioxo-pentan-2-yl]amino]-2-(ethylsulfonylamino)-3-oxo-propyl]-1h-indol-5-yl]oxymethyl]benzoic acid
  • 3-[[3-[(2r)-3-[[(2s)-5-amino-1-[(4-carbamimidoylphenyl)methylamino]-1,5-dioxopentan-2-yl]amino]-2-(ethylsulfonylamino)-3-oxopropyl]-1h-indol-5-yl]oxymethyl]benzoic acid
InChIKey UDNWHSWDIIAZDA-URLMMPGGSA-N
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