Basic information
- CAS
77100-18-6- Standard SMILES
CC(C)(C)OC(=O)NC[C@H](N)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CC=C[C@@H]1C=O- InChIKey
MDDCQSFGANLIMM-QYZOEREBSA-N- Molecular formula
- C24H33N5O6
- Average molar mass
- 487.5 g/mol
- Monoisotopic mass
- 487.24308379
Overview
chlamydocin analog; structure in first source
Names & identifiers
- Preferred name
- Cyclo(glycyl-phenylalanyl-prolyl-N-(beta)-(tert-butoxycarbonyl)-alpha,beta-diaminopropanyoly)
- IUPAC
- tert-butyl N-[(2S)-2-amino-3-[[2-[[(2S)-1-[(2R)-2-formyl-2,5-dihydropyrrol-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-3-oxopropyl]carbamate
- English name
- cyclo(glycyl-phenylalanyl-prolyl-N-(beta)-(tert-butoxycarbonyl)-alpha,beta-diaminopropanyoly)
- Molecular formula
- C24H33N5O6
- Molecular weight
- 487.55
Names & synonyms
Cgppb-dap77100-18-6Cyclo(glycyl-phenylalanyl-prolyl-N-(beta)-(tert-butoxycarbonyl)-alpha,beta-diaminopropanyoly)DTXSID00227891Cyclo(gly-phe-pro-N(beta)-(tert-butyloxycarbonyl)-dap)Cyclo(glycyl-phenylalanyl-D-prolyl-N(beta)-(tert-butoxycarbonyl)-L-alpha,beta-diaminopropanoyl)Cyclic(3-(((1,1-dimethylethoxy)carbonyl)amino)-L-alanylglycyl-L-phenylalanyl-D-prolyl)RefChem:129270DTXCID50150382Cyclo(gly-L-phe-D-pro-N(beta)-boc-L-dap)tert-butyl N-[(2S)-2-amino-3-[[2-[[(2S)-1-[(2R)-2-formyl-2,5-dihydropyrrol-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-3-oxopropyl]carbamateSCHEMBL9753633
Show more names
Cyclo[3-[[(1,1-dimethylethoxy)carbonyl]amino]-L-alanylglycyl-L-phenylalanyl-D-prolyl] (9CI)
tert-Butyl [(2S)-2-amino-3-{[2-({(2S)-1-[(2R)-2-formyl-2,5-dihydro-1H-pyrrol-1-yl]-1-oxo-3-phenylpropan-2-yl}amino)-2-oxoethyl]amino}-3-oxopropyl]carbamate
Properties
Computed structural properties
- XLogP
- 0.2
- Topological polar surface area
- 160 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 12
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 803
Physicochemical properties
- Boiling point
- 860.8 · 860.8±65.0 °C(Predicted)
- Density
- 1.29 · 1.29±0.1 g/cm3(Predicted)
- pka
- 11.79 · 11.79±0.46(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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