Basic information
- CAS
132413-71-9- Standard SMILES
COC(=O)C(C)NC(=O)/C(=C/NC(=O)CNC(=O)/C(=C\c1ccccc1)NC(=O)C(C)NC(=O)OC(C)(C)C)c1ccccc1- InChIKey
CCCCRRZAFVYHAO-UHFFFAOYSA-N- Molecular formula
- C32H39N5O8
- Average molar mass
- 621.7 g/mol
- Monoisotopic mass
- 621.27986322
Overview
structure given in first source
Names & identifiers
- Preferred name
- tert-Butyloxycarbonyl-alanyl-dehydrophenylalanyl-glycyl-dehydrophenylalanyl-alanyl-methoxy
- IUPAC
- methyl 2-[[(E)-3-[[2-[[(E)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-phenylprop-2-enoyl]amino]acetyl]amino]-2-phenylprop-2-enoyl]amino]propanoate
- English name
- tert-butyloxycarbonyl-alanyl-dehydrophenylalanyl-glycyl-dehydrophenylalanyl-alanyl-methoxy
- Molecular formula
- C32H39N5O8
- Molecular weight
- 621.68
Names & synonyms
Boc-ala-dphe-gly-dphe-ala-ome132413-71-9Boc-ala-dehydrophe-gly-dehydrophe-ala-ometert-Butyloxycarbonyl-alanyl-dehydrophenylalanyl-glycyl-dehydrophenylalanyl-alanyl-methoxyRefChem:188249methyl 2-[[(E)-3-[[2-[[(E)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-phenylprop-2-enoyl]amino]acetyl]amino]-2-phenylprop-2-enoyl]amino]propanoateD-Alanine, N-[(Z)-α,β-didehydro-N-[N-[(Z)-α,β-didehydro-N-[N-[(1,1-dimethylethoxy)carbonyl]-D-alanyl]phenylalanyl]glycyl]phenylalanyl]-, methyl ester (9CI)
Database identifiers
- CAS
132413-71-9- PubChem CID
- 6444014
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 181 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 15
- Heavy atoms
- 45
- Formal charge
- 0
- Complexity
- 1,130
Physicochemical properties
- Boiling point
- 953.392 · 953.392±65.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.235 · 1.235±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 11.232 · 11.232±0.46(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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