Identiteit

Alamethicin

CAS 27061-78-5 · C92H150N22O25

01Identiteit

Lazychem IDLC-100636
CAS RN27061-78-5
PubChem CID76958618
Molecular formulaC92H150N22O25
Molecular weight1964.3 g/mol
IUPAC name(4S)-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[2-[[(2R)-2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-1-(2-acetamido-2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-5-[[(2S)-5-amino-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-methyl-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
InChIKeyNRRXBXXRKXUIFD-ZTEFGAJGSA-N

02Structuur en stereochemie

2D structurePubChem CID 76958618
Two-dimensional chemical structure of Alamethicin, CAS 27061-78-5
Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

The parsed structure contains 3 rings, includes aromatic atoms, includes aliphatic carbon, has 12 defined stereocentres. These statements are calculated from the published structure string.

Defined stereocentres12
Ring count3
Secondary amines0
Tertiary amines0
SMILESC[C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)NC(C)(C)C(=O)N[C@@H](C(C)C)C(=O)NC(C)(C)C(=O)NCC(=O)N[C@H](CC(C)C)C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@](C)(CCC(=O)N)C(=O)N[C@@H](CC2=CC=CC=C2)CO)NC(=O)C(C)(C)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@@H]3CCCN3C(=O)C(C)(C)NC(=O)C
InChINiet vermeld

03Stereochemistry

The published structure contains 12 defined and 0 unassigned tetrahedral stereocentres. The exact wedge and dash depiction is shown above.

Defined centres12Structure assigned
Unassigned centres0Structure unspecified
Assignment statusFully assignedExact published identity
Tetrahedral upper bound≤ 4,096Before symmetry reduction

Published same-connectivity configurations

1 record

These records have the same connectivity, molecular formula and protonation layer, but a different complete InChIKey stereochemical layer. Only separately structure-linked records are shown.

No additional structure-linked configuration with the same connectivity is currently present in the LazyChem dataset.

Scope: The mathematical 2^n value is only an upper bound. Symmetry and other stereogenic elements can change the number of distinct stereoisomers. A hypothetical configuration is not published as a compound record without a verified structure identity.

04Status in India

Exact-compound status is evaluated only against the published name and CAS number. Confirm the current official instrument before a regulatory decision.

05Namen en relaties

API en moedergeneesmiddel

Niet vermeld

Namen en relaties

  • 0LT1I1B7S8
  • DTXSID40893675
  • RefChem:110477
  • DTXCID601323796
  • 608-040-6
  • (4S)-4-(((2S)-2-((2-(((2S)-2-(((2S)-1-(2-(((2R)-2-((2-((2-(((2S)-2-((2-(((2S)-2-(((2S)-2-((2-(((2S)-2-((2-(((2S)-1-(2-acetamido-2-methylpropanoyl)pyrrolidine-2-carbonyl)amino)-2-methylpropanoyl)amino)propanoyl)amino)-2-methylpropanoyl)amino)propanoyl)amino)-5-amino-5-oxopentanoyl)amino)-2-methylpropanoyl)amino)-3-methylbutanoyl)amino)-2-methylpropanoyl)amino)acetyl)amino)-4-methylpentanoyl)amino)-2-methylpropanoyl)pyrrolidine-2-carbonyl)amino)-3-methylbutanoyl)amino)-2-methylpropanoyl)amino)propanoyl)amino)-5-(((2S)-5-amino-1-(((2S)-1-hydroxy-3-phenylpropan-2-yl)amino)-2-methyl-1,5-dioxopentan-2-yl)amino)-5-oxopentanoic acid
  • 27061-78-5
  • Alamethicin
  • UNII-0LT1I1B7S8
  • AC-AIB-PRO-AIB-ALA-AIB-ALA-GLN-AIB-VAL-AIB-GLY-LEU-AIB-PRO-VAL-AIB-AIB-GLU-GLN-PHL
  • N-Acetyl-2-methylalanyl-L-prolyl-2-methylalanyl-L-alanyl-2-methylalanyl-L-alanyl-L-glutaminyl-2-methylalanyl-L-valyl-2-methylalanylglycyl-D-leucyl-2-methylalanyl-L-prolyl-L-valyl-2-methylalanyl-L-alanyl-L-alpha-glutamyl-N~1~-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-methyl-L-glutamamide

Onzuiverheden en verwante verbindingen

    06Bronnen