l-Cysteine, S-((acetylamino)methyl)-N-(N-(N-(N-(N-(N2-(N-(N-((1,1-dimethylethoxy)carbonyl)-l-phenylalanyl)-l-tryptophyl)-N6-((2-(methylsulfonyl)ethoxy)carbonyl)-l-lysyl)-l-threonyl)-l-phenylalanyl)-l-threonyl)-l-seryl)-, 2-(((4-(phenylazo)phenyl)methyl)sulfonyl)ethyl ester
Basic information
- CAS
78731-97-2- Standard SMILES
CC(=O)NCSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(=O)OCCS(C)(=O)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@@H](C)O)[C@@H](C)O)C(=O)OCCS(=O)(=O)Cc1ccc(N=Nc2ccccc2)cc1- InChIKey
OLIUXDKSIIXOIR-ZSLLNLAWSA-N- Molecular formula
- C76H99N13O21S3
- Average molar mass
- 1,626.9 g/mol
- Monoisotopic mass
- 1,625.62406074
Names & identifiers
- Preferred name
- l-Cysteine, S-((acetylamino)methyl)-N-(N-(N-(N-(N-(N2-(N-(N-((1,1-dimethylethoxy)carbonyl)-l-phenylalanyl)-l-tryptophyl)-N6-((2-(methylsulfonyl)ethoxy)carbonyl)-l-lysyl)-l-threonyl)-l-phenylalanyl)-l-threonyl)-l-seryl)-, 2-(((4-(phenylazo)phenyl)methyl)sulfonyl)ethyl ester
- IUPAC
- 2-[(4-phenyldiazenylphenyl)methylsulfonyl]ethyl (2R)-3-(acetamidomethylsulfanyl)-2-[[(2S)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]-6-(2-methylsulfonylethoxycarbonylamino)hexanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]propanoyl]amino]propanoate
Names & synonyms
EINECS 278-978-578731-97-2l-Cysteine, S-((acetylamino)methyl)-N-(N-(N-(N-(N-(N2-(N-(N-((1,1-dimethylethoxy)carbonyl)-l-phenylalanyl)-l-tryptophyl)-N6-((2-(methylsulfonyl)ethoxy)carbonyl)-l-lysyl)-l-threonyl)-l-phenylalanyl)-l-threonyl)-l-seryl)-, 2-(((4-(phenylazo)phenyl)methyl)sulfonyl)ethyl esterOLIUXDKSIIXOIR-ZSLLNLAWSA-N
Database identifiers
- CAS
78731-97-2- PubChem CID
- 129010920
- EC Number
- 278-978-5
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 547 Ų
- Hydrogen bond donors
- 14
- Hydrogen bond acceptors
- 24
- Rotatable bonds
- 48
- Heavy atoms
- 113
- Formal charge
- 0
- Complexity
- 3,340
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