Pepstatin A, 1-(N-((phenylmethoxy)carbonyl)-L-tyrosine)-3-(4-amino-5-cyclohexyl-2,4,5-trideoxy-L-threo-pentonic acid)-, methyl ester

HCID 465697

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Basic information

CAS: 145031-48-7
Standard SMILES: COC(=O)C[C@H](O)C(CC(C)C)NC(=O)[C@H](C)NC(=O)CC(O)C(CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1)C(C)C
InChIKey: MOAKIYMENIQLRH-LEPHUZGGSA-N
Molecular formula: C45H67N5O11
Average molar mass: 854 g/mol
Monoisotopic mass: 853.48370797

Names & identifiers

Preferred name: Pepstatin A, 1-(N-((phenylmethoxy)carbonyl)-L-tyrosine)-3-(4-amino-5-cyclohexyl-2,4,5-trideoxy-L-threo-pentonic acid)-, methyl ester
IUPAC: methyl (3S)-4-[[(2S)-2-[[5-cyclohexyl-3-hydroxy-4-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]propanoyl]amino]-3-hydroxy-6-methylheptanoate

Names & synonyms

145031-48-7Pepstatin A, 1-(N-((phenylmethoxy)carbonyl)-L-tyrosine)-3-(4-amino-5-cyclohexyl-2,4,5-trideoxy-L-threo-pentonic acid)-, methyl esterL-threo-Pentonamide, 5-cyclohexyl-2,4,5-trideoxy-N-(2-((2-hydroxy-4-methoxy-1-(2-methylpropyl)-4-oxobutyl)amino)-1-methyl-2-oxoethyl)-4-((N-(N-((phenylmethoxy)carbonyl)-L-tyrosyl)-L-valyl)amino)-, (1S-(1R*(R*),2R*))-L-threo-Pentonamide, 5-cyclohexyl-2,4,5-trideoxy-N-[2-[[2-hydroxy-4-methoxy-1-(2-methylpropyl)-4-oxobutyl]amino]-1-methyl-2-oxoethyl]-4-[[N-[N-[(phenylmethoxy)carbonyl]-L-tyrosyl]-L-valyl]amino]-, [1S-[1R*(R*),2R*]]-Pepstatin A, 1-[N-[(phenylmethoxy)carbonyl]-L-tyrosine]-3-(4-amino-5-cyclohexyl-2,4,5-trideoxy-L-threo-pentonic acid)-, methyl estermethyl (3S)-4-[[(2S)-2-[[4-[[(2S)-2-[[(2S)-2-(benzyloxycarbonylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-butanoyl]amino]-5-cyclohexyl-3-hydroxy-pentanoyl]amino]propanoyl]amino]-3-hydroxy-6-methyl-heptanoate

Database identifiers

CAS: 145031-48-7
PubChem CID: 465697

Properties

Computed structural properties

XLogP: 5.6
Topological polar surface area: 242 Å²
Hydrogen bond donors: 8
Hydrogen bond acceptors: 11
Rotatable bonds: 25
Heavy atoms: 61
Formal charge: 0
Complexity: 1,380

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