Xemilofiban

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Properties Simple | Detailed

Formula C18H22N4O4
IUPAC Name ethyl (3s)-3-[[4-(4-carbamimidoylanilino)-4-oxo-butanoyl]amino]pent-4-ynoate
Molecular Mass 358.392 g·mol−1
Heat of Formation -419.1 ± 16.7 kJ·mol−1
Dipole Moment 2.30 ± 1.08 D
Volume 410.22 Å 3
Surface Area 313.33 Å 2
HOMO Energy -8.87 ± 0.55 eV
LUMO Energy -0.37 ± eV
Point Group Symmetry C1
Synonyms
  • (3s)-3-[[4-[(4-amidinophenyl)amino]-4-keto-butanoyl]amino]pent-4-ynoic acid ethyl ester
  • (3s)-3-[[4-[(4-carbamimidoylphenyl)amino]-1,4-dioxobutyl]amino]pent-4-ynoic acid ethyl ester
  • 4-pentynoic acid, 3-((4-((4-(aminoiminomethyl)phenyl)amino)-1,4-dioxobutyl)amino)-, ethyl ester, (s)-
  • cs-551
  • ethyl (3s)-3-[[4-[(4-carbamimidoylphenyl)amino]-4-oxo-butanoyl]amino]pent-4-ynoate
  • ethyl (3s)-3-[[4-[(4-carbamimidoylphenyl)amino]-4-oxobutanoyl]amino]pent-4-ynoate
  • ethyl-3s-((4-((4-(aminoiminomethyl)phenyl)amino)-1,4-dioxobutyl)amino)-4-pentynoate
  • sc-54684
CAS Number(s)
  • 149820-74-6
InChIKey ZHCINJQZDFCSEL-CYBMUJFWSA-N
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