Basic information
- CAS
77236-35-2- Standard SMILES
C[C@@H](O)[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CC=C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C=O)Cc1c[nH]c2ccccc12- InChIKey
WNFMQQRLCXKKFH-FRAGMDTNSA-N- Molecular formula
- C44H54N8O7
- Average molar mass
- 806.9 g/mol
- Monoisotopic mass
- 806.41154609
Overview
cyclic hexapeptide; inhibits parietal cell secretion
Names & identifiers
- Preferred name
- Cyclo(trp-lys-thr-phe-pro-phe)acetate
- IUPAC
- (2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]-N-[(2S)-1-[[(2R)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2,5-dihydropyrrole-2-carboxamide
- English name
- cyclo(Trp-Lys-Thr-Phe-Pro-Phe)acetate
- Molecular formula
- C44H54N8O7
- Molecular weight
- 806.95
Names & synonyms
Cyclo(trp-lys-thr-phe-pro-phe)acetate77236-35-2L 363568DTXSID80227975L-363,568Cyclo(L-lysyl-L-threonyl-L-phenylalanyl-L-prolyl-L-phenylalanyl-D-tryptophyl)RefChem:129313DTXCID30150466(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]-N-[(2S)-1-[[(2R)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2,5-dihydropyrrole-2-carboxamideN-[(2R)-1-(1H-Indol-3-yl)-3-oxopropan-2-yl]-Nalpha-[(2S)-1-(L-lysyl-L-threonyl-L-phenylalanyl)-2,5-dihydro-1H-pyrrole-2-carbonyl]-L-phenylalaninamidecyclo(Trp-Lys-Thr-Phe-Pro-Phe)(main chain cyclo)
Database identifiers
- CAS
77236-35-2- PubChem CID
- 196502
- DTXSID
DTXSID80227975
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 242 Ų
- Hydrogen bond donors
- 8
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 21
- Heavy atoms
- 59
- Formal charge
- 0
- Complexity
- 1,440
Chemistry & industry
Suppliers2 total
杭州专肽生物技术有限公司17342063383 · [email protected]
上海源叶生物科技有限公司18916372613 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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