4-{[(3S)-1-(2-{(2S)-2-[2-(6-Carbamimidoyl-1-Ethyl-1H-Indol-2-Yl)Ethyl]-1-Pyrrolidinyl}-2-Oxoethyl)-2-Oxo-3-Azepanyl]Amino}Butanoic Acid

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Properties Simple | Detailed

Formula C29H42N6O4
IUPAC Name 4-[[(3s)-1-[2-[(2s)-2-[2-(6-carbamimidoyl-1-ethyl-indol-2-yl)ethyl]pyrrolidin-1-yl]-2-oxo-ethyl]-2-oxo-azepan-3-yl]amino]butanoic acid
Molecular Mass 538.682 g·mol−1
Heat of Formation -640.0 ± 16.7 kJ·mol−1
Dipole Moment 5.68 ± 1.08 D
Volume 688.17 Å 3
Surface Area 524.73 Å 2
HOMO Energy -8.28 ± 0.55 eV
LUMO Energy 0.03 ± eV
Point Group Symmetry C1
Synonyms
  • 4-[[(3s)-1-[2-[(2s)-2-[2-(6-amidino-1-ethyl-indol-2-yl)ethyl]pyrrolidin-1-yl]-2-keto-ethyl]-2-keto-azepan-3-yl]amino]butyric acid
  • 4-[[(3s)-1-[2-[(2s)-2-[2-(6-carbamimidoyl-1-ethyl-2-indolyl)ethyl]-1-pyrrolidinyl]-2-oxoethyl]-2-oxo-3-azepanyl]amino]butanoic acid
  • 4-[[(3s)-1-[2-[(2s)-2-[2-(6-carbamimidoyl-1-ethyl-indol-2-yl)ethyl]pyrrolidin-1-yl]-2-oxo-ethyl]-2-oxo-azepan-3-yl]amino]butanoic acid
  • 4-[[(3s)-1-[2-[(2s)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxoazepan-3-yl]amino]butanoic acid
InChIKey DTJAQQZJSTVZRK-UPVQGACJSA-N
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