N-[(3R)-5-(Carboxymethyl)-4-Oxo-2,3,4,5-Tetrahydro-1,5-Benzothiazepin-3-Yl]-6-(4-Piperidinyl)-L-Norleucine

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Properties Simple | Detailed

Formula C22H31N3O5S
IUPAC Name (2s)-2-[[(3r)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-6-(4-piperidyl)hexanoic acid
Molecular Mass 449.564 g·mol−1
Heat of Formation -873.3 ± 16.7 kJ·mol−1
Dipole Moment 3.61 ± 1.08 D
Volume 537.15 Å 3
Surface Area 445.49 Å 2
HOMO Energy -8.79 ± 0.55 eV
LUMO Energy -0.74 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-2-[[(3r)-5-(carboxymethyl)-4-keto-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-6-(4-piperidyl)hexanoic acid
  • (2s)-2-[[(3r)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-6-(4-piperidinyl)hexanoic acid
  • (2s)-2-[[(3r)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-6-(4-piperidyl)hexanoic acid
  • (2s)-2-[[(3r)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-6-piperidin-4-yl-hexanoic acid
  • (2s)-2-[[(3r)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-6-piperidin-4-ylhexanoic acid
  • 1,5-benzothiazepine-5(2h)-acetic acid, 3-((1-carboxy-5-(4-piperidinyl)pentyl)amino)-3,4-dihydro-4-oxo-, (s-(r*,s*))-
  • 3-(1-carboxy-5-(4-piperidyl)pentyl)amino-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepine-5-acetic acid
  • cv 5975
  • cv-5975
CAS Number(s)
  • 100277-62-1
InChIKey VGLXNWGVKZBOQS-IRXDYDNUSA-N
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