Basic information
- CAS
127749-94-4- Standard SMILES
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)NCC(C)C- InChIKey
NVMCQDQUCMEQEH-MFXWWUJKSA-N- Molecular formula
- C43H65N7O8
- Average molar mass
- 808 g/mol
- Monoisotopic mass
- 807.48946204
Names & identifiers
- Preferred name
- L-Isoleucinamide, 1-(2-hydroxy-4-phenyl-3-((N2-(N-((phenylmethoxy)carbonyl)-L-leucyl)-L-asparaginyl)amino)butyl)-L-prolyl-N-(2-methylpropyl)-, (R-(R*,S*))-
- IUPAC
- benzyl N-[(2S)-1-[[(2S)-4-amino-1-[[(2S,3R)-3-hydroxy-4-[(2S)-2-[[(2S,3S)-3-methyl-1-(2-methylpropylamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
Names & synonyms
127749-94-4BzOCLeuAsnPhe(CHOHCH2)ProIleNHiBuL-Isoleucinamide, 1-(2-hydroxy-4-phenyl-3-((N2-(N-((phenylmethoxy)carbonyl)-L-leucyl)-L-asparaginyl)amino)butyl)-L-prolyl-N-(2-methylpropyl)-, (R-(R*,S*))-Benzyloxycarbonyl-LeuAsnPhe(hydroxyethyl)ProIsoleucine-isobutylamideBzOCLeuAsnPhe[CHOHCH2]ProIleNHiBuBenzyloxycarbonyl-LeuAsnPhe[hydroxyethyl]ProIsoleucine-isobutylamideL-Isoleucinamide, 1-[2-hydroxy-4-phenyl-3-[[N2-[N-[(phenylmethoxy)carbonyl]-L-leucyl]-L-asparaginyl]amino]butyl]-L-prolyl-N-(2-methylpropyl)-, [R-(R*,S*)]-DTXSID30155653benzyl N-[(1S)-1-[[(1S)-3-amino-1-[[(1S,2R)-1-benzyl-2-hydroxy-3-[(2S)-2-[[(1S,2S)-1-(isobutylcarbamoyl)-2-methyl-butyl]carbamoyl]pyrrolidin-1-yl]propyl]carbamoyl]-3-oxo-propyl]carbamoyl]-3-methyl-butyl]carbamateN-[(Benzyloxy)carbonyl]-L-leucyl-N~1~-{(2S,3R)-3-hydroxy-4-[(2S)-2-({(2S,3S)-3-methyl-1-[(2-methylpropyl)amino]-1-oxopentan-2-yl}carbamoyl)pyrrolidin-1-yl]-1-phenylbutan-2-yl}-L-aspartamide
Database identifiers
- CAS
127749-94-4
Properties
Computed structural properties
- XLogP
- 4.4
- Topological polar surface area
- 221 Ų
- Hydrogen bond donors
- 7
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 24
- Heavy atoms
- 58
- Formal charge
- 0
- Complexity
- 1,320
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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