Methyl 4-[({[(2R,5S)-5-{[(2S)-2-(Aminomethyl)-1-Pyrrolidinyl]Carbonyl}-2-Pyrrolidinyl]Methyl}Carbamoyl)Amino]Benzoate

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Formula C20H29N5O4
IUPAC Name methyl 4-[[(2r,5s)-5-[(2s)-2-(aminomethyl)pyrrolidine-1-carbonyl]pyrrolidin-2-yl]methylcarbamoylamino]benzoate
Molecular Mass 403.475 g·mol−1
Heat of Formation -638.8 ± 16.7 kJ·mol−1
Dipole Moment 10.27 ± 1.08 D
Volume 485.45 Å 3
Surface Area 421.21 Å 2
HOMO Energy -8.69 ± 0.55 eV
LUMO Energy -0.19 ± eV
Point Group Symmetry C1
Synonyms
  • 4-[[(2r,5s)-5-[(2s)-2-(aminomethyl)pyrrolidine-1-carbonyl]pyrrolidin-2-yl]methylcarbamoylamino]benzoic acid methyl ester
  • 4-[[[[(2r,5s)-5-[[(2s)-2-(aminomethyl)-1-pyrrolidinyl]-oxomethyl]-2-pyrrolidinyl]methylamino]-oxomethyl]amino]benzoic acid methyl ester
  • methyl 4-[[(2r,5s)-5-[(2s)-2-(aminomethyl)pyrrolidin-1-yl]carbonylpyrrolidin-2-yl]methylcarbamoylamino]benzoate
  • methyl 4-[[(2r,5s)-5-[(2s)-2-(aminomethyl)pyrrolidine-1-carbonyl]pyrrolidin-2-yl]methylcarbamoylamino]benzoate
  • methyl 4-{[({[(2r,5s)-5-{[(2s)-2-(aminomethyl)pyrrolidin-1-yl]carbonyl}pyrrolidin-2-yl]methyl}amino)carbonyl]amino}benzoate
InChIKey USDCNOQKDUFKRD-IKGGRYGDSA-N
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