methyl (S)-2-(l4-azaneyl)-3-(((5-((diaminomethyl)carbamoyl)-1H-pyrrol-2-yl)methyl)-l4-azaneyl)propanoate | SBID = 737 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 6
PubChem TPSA/Å2:
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3):
Charge: 3.0
Number of H-Bond Donors: 6.0
Number of H-Bond Acceptors: 5.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C11H21N6O3+++
M / g/mol: 286.33078
Complexity:
Number of Conformers:

Identifiers

  • Tags: cation, typical host, charged
  • Name: methyl (S)-2-(l4-azaneyl)-3-(((5-((diaminomethyl)carbamoyl)-1H-pyrrol-2-yl)methyl)-l4-azaneyl)propanoate
  • Preferred Abbreviation: (S)-N-diaminomethylcarbamoyl-1H-pyrrol-2-yl-methyl-3-methoxy-3-oxopropane-1,2-diaminium
  • IUPAC Name: S)-N1-((5-((diaminomethyl)carbamoyl)-1H-pyrrol-2-yl)methyl)-3-methoxy-3-oxopropane-1,2-diaminium
  • CAS:
  • CID: -211
  • InChiKey: NVCSBZYKYUFNDI-ZETCQYMHSA-Q
  • InChi: InChI=1S/C11H18N6O3/c12-7(9(19)5-18)4-15-3-6-1-2-8(16-6)10(20)17-11(13)14/h1-2,7,15,18H,3-5,12-14H2,(H-,16,17,20)/p+3/t7-/m0/s1
  • CanoSmiles: O=C(N[C+](N)N)C1=CC=C(C[NH2+]C[C@H]([NH3+])C(CO)=O)N1
  • IsoSmiles: O=C(N[C+](N)N)C1=CC=C(C[NH2+]C[C@H]([NH3+])C(CO)=O)N1