(3R)-3-{[(2S)-3-(1H-Indol-3-Yl)-1-Oxo-1-{[(1S)-1-Phenylethyl]Amino}-2-Propanyl]Carbamoyl}-5-Methylhexanoic Acid

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Properties Simple | Detailed

Formula C27H33N3O4
IUPAC Name (3r)-3-[[(1s)-1-(1h-indol-3-ylmethyl)-2-oxo-2-[[(1s)-1-phenylethyl]amino]ethyl]carbamoyl]-5-methyl-hexanoic acid
Molecular Mass 463.569 g·mol−1
Heat of Formation -655.8 ± 16.7 kJ·mol−1
Dipole Moment 5.32 ± 1.08 D
Volume 597.04 Å 3
Surface Area 466.07 Å 2
HOMO Energy -8.70 ± 0.55 eV
LUMO Energy -0.29 ± eV
Point Group Symmetry C1
Synonyms
  • (3r)-3-[[(1s)-1-(1h-indol-3-ylmethyl)-2-keto-2-[[(1s)-1-phenylethyl]amino]ethyl]carbamoyl]-5-methyl-hexanoic acid
  • (3r)-3-[[(1s)-1-(1h-indol-3-ylmethyl)-2-oxo-2-[[(1s)-1-phenylethyl]amino]ethyl]carbamoyl]-5-methyl-hexanoic acid
  • (3r)-3-[[(2s)-3-(1h-indol-3-yl)-1-oxo-1-[[(1s)-1-phenylethyl]amino]propan-2-yl]carbamoyl]-5-methyl-hexanoic acid
  • (3r)-3-[[(2s)-3-(1h-indol-3-yl)-1-oxo-1-[[(1s)-1-phenylethyl]amino]propan-2-yl]carbamoyl]-5-methylhexanoic acid
  • (3r)-3-[[[(1s)-1-(1h-indol-3-ylmethyl)-2-oxo-2-[[(1s)-1-phenylethyl]amino]ethyl]amino]-oxomethyl]-5-methylhexanoic acid
  • gm 1489 calbiochem cat. no. 364200
CAS Number(s)
  • 170905-75-6
InChIKey BLPWNGOQQLJQOL-NRYAXDJKSA-N
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