Pepstatin A, 1-(N-((phenylmethoxy)carbonyl)-L-tyrosine)-3-(4-amino-2,4,5-trideoxy-5-phenyl-L-threo-pentonic acid)-
Basic information
- CAS
145031-49-8- 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
XVLDWWHPKZNIEX-LEPHUZGGSA-N- Molecular formula
- C45H61N5O11
- Average molar mass
- 848 g/mol
- Monoisotopic mass
- 847.43675778
Names & identifiers
- Preferred name
- Pepstatin A, 1-(N-((phenylmethoxy)carbonyl)-L-tyrosine)-3-(4-amino-2,4,5-trideoxy-5-phenyl-L-threo-pentonic acid)-
- IUPAC
- methyl (3S)-3-hydroxy-4-[[(2S)-2-[[3-hydroxy-4-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylbutanoyl]amino]-5-phenylpentanoyl]amino]propanoyl]amino]-6-methylheptanoate
Names & synonyms
145031-49-8Pepstatin A, 1-(N-((phenylmethoxy)carbonyl)-L-tyrosine)-3-(4-amino-2,4,5-trideoxy-5-phenyl-L-threo-pentonic acid)-L-threo-Pentonamide, 2,4,5-trideoxy-N-(2-((2-hydroxy-4-methoxy-1-(2-methylpropyl)-4-oxobutyl)amino)-1-methyl-2-oxoethyl)-5-phenyl-4-((N-(N-((phenylmethoxy)carbonyl)-L-tyrosyl)-L-valyl)amino)-, (1S-(1R*(R*),2R*))-L-threo-Pentonamide, 2,4,5-trideoxy-N-[2-[[2-hydroxy-4-methoxy-1-(2-methylpropyl)-4-oxobutyl]amino]-1-methyl-2-oxoethyl]-5-phenyl-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-2,4,5-trideoxy-5-phenyl-L-threo-pentonic acid)-methyl (3S)-4-[[(2S)-2-[[4-[[(2S)-2-[[(2S)-2-(benzyloxycarbonylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-butanoyl]amino]-3-hydroxy-5-phenyl-pentanoyl]amino]propanoyl]amino]-3-hydroxy-6-methyl-heptanoate
Database identifiers
- CAS
145031-49-8- PubChem CID
- 465698
Properties
Computed structural properties
- XLogP
- 4.5
- Topological polar surface area
- 242 Ų
- Hydrogen bond donors
- 8
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 25
- Heavy atoms
- 61
- Formal charge
- 0
- Complexity
- 1,380
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