L-Alaninamide, N-acetyl-L-alanyl-N-(4-((1-(aminocarbonyl)-2-methylbutyl)amino)-2-hydroxy-1-(2-methylpropyl)-4-oxobutyl)-, (1S-(1R,2R,4(1R,2R)))-

HCID 5479216

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Basic information

CAS: 133683-31-5
Standard SMILES: CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(C)=O)C(N)=O
InChIKey: PRFZKHRRSXBYLO-JKDGDXCRSA-N
Molecular formula: C22H41N5O6
Average molar mass: 471.6 g/mol
Monoisotopic mass: 471.30568404

Names & identifiers

Preferred name: L-Alaninamide, N-acetyl-L-alanyl-N-(4-((1-(aminocarbonyl)-2-methylbutyl)amino)-2-hydroxy-1-(2-methylpropyl)-4-oxobutyl)-, (1S-(1R*,2R*,4(1R*,2R*)))-
IUPAC: (3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]-N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-3-hydroxy-6-methylheptanamide

Names & synonyms

Ac-Ala-Ala-Sta-Ile-NH2133683-31-5L-Alaninamide, N-acetyl-L-alanyl-N-(4-((1-(aminocarbonyl)-2-methylbutyl)amino)-2-hydroxy-1-(2-methylpropyl)-4-oxobutyl)-, (1S-(1R*,2R*,4(1R*,2R*)))-L-Alaninamide, N-acetyl-L-alanyl-N-[4-[[1-(aminocarbonyl)-2-methylbutyl]amino]-2-hydroxy-1-(2-methylpropyl)-4-oxobutyl]-, [1S-[1R*,2R*,4(1R*,2R*)]]-DTXSID20158315(3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]-N-[(1S,2S)-1-carbamoyl-2-methyl-butyl]-3-hydroxy-6-methyl-heptanamideN-Acetyl-L-alanyl-N-[(3S,4S)-1-{[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino}-3-hydroxy-6-methyl-1-oxoheptan-4-yl]-L-alaninamide

Database identifiers

CAS: 133683-31-5
PubChem CID: 5479216
DTXSID: DTXSID20158315

Properties

Computed structural properties

XLogP: 0.1
Topological polar surface area: 180 Å²
Hydrogen bond donors: 6
Hydrogen bond acceptors: 6
Rotatable bonds: 14
Heavy atoms: 33
Formal charge: 0
Complexity: 699

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