Benzylpenicilloyl-heptapeptide
Basic information
- CAS
80976-69-8- Standard SMILES
CC(C)C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](COC(=O)[C@@H]1N[C@@H](CNC(=O)Cc2ccccc2)SC1(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](C(=O)O)C(C)C- InChIKey
AUZOVTCTIDMGEW-LKUWHMJMSA-N- Molecular formula
- C43H66N10O12S
- Average molar mass
- 947.1 g/mol
- Monoisotopic mass
- 946.45823875
Overview
lactam ring opened so inactive; from complex of penicillin with exocellular DD-carboxypeptidase-transpeptidase; compare with penicilloyl
Names & identifiers
- Preferred name
- Benzylpenicilloyl-heptapeptide
- IUPAC
- (2R)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-[(2R,4S)-5,5-dimethyl-2-[[(2-phenylacetyl)amino]methyl]-1,3-thiazolidine-4-carbonyl]oxypropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-methylbutanoic acid
- English name
- benzylpenicilloyl-heptapeptide
- Molecular formula
- C43H66N10O12S
- Molecular weight
- 947.11
Names & synonyms
Benzylpenicilloyl-heptapeptide80976-69-8Benzylpenicilloyl-leu-pro-ala-ser-asn-gly-valDTXSID90230819L-Valine, N-(N-(N2-(O-((5,5-dimethyl-2-(((phenylacetyl)amino)methyl)-4-thiazolidinyl)carbonyl)-N-(N-(1-L-leucyl-L-prolyl)-L-alanyl)-L-seryl)-L-asparaginyl)glycyl)-, (2R-trans)-RefChem:118995DTXCID70153310(2R)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-[(2R,4S)-5,5-dimethyl-2-[[(2-phenylacetyl)amino]methyl]-1,3-thiazolidine-4-carbonyl]oxypropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-methylbutanoic acidBPHPSCHEMBL29406638L-Leucyl-L-prolyl-L-alanyl-O-{(2R,4S)-5,5-dimethyl-2-[(2-phenylacetamido)methyl]-1,3-thiazolidine-4-carbonyl}-L-seryl-L-asparaginylglycyl-D-valineL-Valine, N-[N-[N2-[O-[[5,5-dimethyl-2-[[(phenylacetyl)amino]methyl]-4-thiazolidinyl]carbonyl]-N-[N-(1-L-leucyl-L-prolyl)-L-alanyl]-L-seryl]-L-asparaginyl]glycyl]-, (2R-trans)- (9CI)
Database identifiers
Properties
Computed structural properties
- XLogP
- -2.6
- Topological polar surface area
- 365 Ų
- Hydrogen bond donors
- 10
- Hydrogen bond acceptors
- 15
- Rotatable bonds
- 25
- Heavy atoms
- 66
- Formal charge
- 0
- Complexity
- 1,780
Physicochemical properties
- Boiling point
- 1335.1 · 1335.1±65.0 °C(Predicted)
- Density
- 1.275 · 1.275±0.06 g/cm3(Predicted)
- pka
- 3.35 · 3.35±0.10(Predicted)
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Compound notes
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