Basic information
- CAS
77060-24-3- Standard SMILES
CC(C)CC1C(=O)NC(CCCN=C(N)N)C(=O)N2CCCC2C(=O)NCCC(=O)N2CC=CC2C(=O)NC(Cc2ccc(Cl)cc2)C(=O)NC(CC2C=Nc3ccccc32)C(=O)NC(CO)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(CC2C=Nc3ccccc32)C(=O)N1C- InChIKey
LXNAUUVESUEKET-UHFFFAOYSA-N- Molecular formula
- C69H84ClN15O12
- Average molar mass
- 1,350.9 g/mol
- Monoisotopic mass
- 1,349.6112409
Overview
LHRH antagonist; structure given in first source
Names & identifiers
- Preferred name
- cyclo(3,4-didehydroprolyl-4-chlorophenylalanyl-tryptophyl-seryl-tyrosyl-tryptophyl-N-methylleucyl-arginyl-prolyl-beta-alanyl)
- IUPAC
- 2-[3-[31-[(4-chlorophenyl)methyl]-25-(hydroxymethyl)-22-[(4-hydroxyphenyl)methyl]-19,28-bis(3H-indol-3-ylmethyl)-17-methyl-16-(2-methylpropyl)-2,6,12,15,18,21,24,27,30,33-decaoxo-1,5,11,14,17,20,23,26,29,32-decazatricyclo[32.3.0.07,11]heptatriacont-35-en-13-yl]propyl]guanidine
- English name
- cyclo(3,4-didehydroprolyl-4-chlorophenylalanyl-tryptophyl-seryl-tyrosyl-tryptophyl-N-methylleucyl-arginyl-prolyl-beta-alanyl)
- Molecular formula
- C69H84ClN15O12
- Molecular weight
- 1350.95
Names & synonyms
Cyclo-pptsttlapaCyclo(delta(3)-pro-4-Cl-phe-trp-ser-tyr-trp-N-meleu-arg-pro-beta-ala)77060-24-3Cyclo(3,4-didehydroprolyl-4-chlorophenylalanyl-tryptophyl-seryl-tyrosyl-tryptophyl-N-methylleucyl-arginyl-prolyl-beta-alanyl)RefChem:129234Cyclic(beta-alanyl-3,4-didehydro-L-prolyl-4-chloro-D-phenylalanyl-D-tryptophyl-L-seryl-L-tyrosyl-D-tryptophyl-N-methyl-L-leucyl-L-arginyl-L-prolyl)Cyclo(β-alanyl-3,4-didehydro-L-prolyl-4-chloro-D-phenylalanyl-D-tryptophyl-L-seryl-L-tyrosyl-D-tryptophyl-N-methyl-L-leucyl-L-arginyl-L-prolyl) (9CI)
Database identifiers
- CAS
77060-24-3- PubChem CID
- 129010902
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 394 Ų
- Hydrogen bond donors
- 11
- Hydrogen bond acceptors
- 15
- Rotatable bonds
- 15
- Heavy atoms
- 97
- Formal charge
- 0
- Complexity
- 2,910
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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