(S)-2-((S)-2-((3S,4S)-4-(((S)-2-((S)-2-((S)-2-tert-Butoxycarbonylamino-3-hydroxy-propanoylamino)-propanoylamino)-propanoyl)-methyl-amino)-3-hydroxy-5-phenyl-pentanoylamino)-3-methyl-butanoylamino)-3-methyl-butyric acid methyl ester
Basic information
- CAS
126333-31-1- Standard SMILES
COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)OC(C)(C)C)C(C)C)C(C)C- InChIKey
XASNPUUQPBYCIC-YIJMGOARSA-N- Molecular formula
- C37H60N6O11
- Average molar mass
- 764.9 g/mol
- Monoisotopic mass
- 764.43200675
Names & identifiers
- Preferred name
- (S)-2-((S)-2-((3S,4S)-4-(((S)-2-((S)-2-((S)-2-tert-Butoxycarbonylamino-3-hydroxy-propanoylamino)-propanoylamino)-propanoyl)-methyl-amino)-3-hydroxy-5-phenyl-pentanoylamino)-3-methyl-butanoylamino)-3-methyl-butyric acid methyl ester
- IUPAC
- methyl (2S)-2-[[(2S)-2-[[(3S,4S)-3-hydroxy-4-[[(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoyl]-methylamino]-5-phenylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
Names & synonyms
Boc-SAA-I-VV-OMe126333-31-1(S)-2-((S)-2-((3S,4S)-4-(((S)-2-((S)-2-((S)-2-tert-Butoxycarbonylamino-3-hydroxy-propanoylamino)-propanoylamino)-propanoyl)-methyl-amino)-3-hydroxy-5-phenyl-pentanoylamino)-3-methyl-butanoylamino)-3-methyl-butyric acid methyl ester(S)-2-{(S)-2-[(3S,4S)-4-({(S)-2-[(S)-2-((S)-2-tert-Butoxycarbonylamino-3-hydroxy-propanoylamino)-propanoylamino]-propanoyl}-methyl-amino)-3-hydroxy-5-phenyl-pentanoylamino]-3-methyl-butanoylamino}-3-methyl-butyric acid methyl estermethyl (2S)-2-[[(2S)-2-[[(3S,4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-(tert-butoxycarbonylamino)-3-hydroxy-propanoyl]amino]propanoyl]amino]propanoyl]-methyl-amino]-3-hydroxy-5-phenyl-pentanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-butanoate
Database identifiers
- CAS
126333-31-1- PubChem CID
- 451627
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 242 Ų
- Hydrogen bond donors
- 7
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 22
- Heavy atoms
- 54
- Formal charge
- 0
- Complexity
- 1,280
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Compound notes
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