4-[(S)-4-Carboxy-2-({5-[2-((S)-2-cyclopropylcarbamoyl-pyrrolidin-1-yl)-2-oxo-ethoxy]-1-phenyl-1H-pyrazole-3-carbonyl}-amino)-butyryl]-piperazine-1-carboxylic acid butyl ester
Basic information
- Standard SMILES
CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCC(=O)N3CCC[C@H]3C(=O)NC3CC3)n(-c3ccccc3)n2)CC1- InChIKey
MUCGVSSPQSPCKI-BDYUSTAISA-N- Molecular formula
- C34H45N7O9
- Average molar mass
- 695.8 g/mol
- Monoisotopic mass
- 695.32787604
Names & identifiers
- Preferred name
- 4-[(S)-4-Carboxy-2-({5-[2-((S)-2-cyclopropylcarbamoyl-pyrrolidin-1-yl)-2-oxo-ethoxy]-1-phenyl-1H-pyrazole-3-carbonyl}-amino)-butyryl]-piperazine-1-carboxylic acid butyl ester
- IUPAC
- (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[5-[2-[(2S)-2-(cyclopropylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-oxopentanoic acid
Names & synonyms
SCHEMBL952541MUCGVSSPQSPCKI-BDYUSTAISA-N4-[(S)-4-Carboxy-2-({5-[2-((S)-2-cyclopropylcarbamoyl-pyrrolidin-1-yl)-2-oxo-ethoxy]-1-phenyl-1H-pyrazole-3-carbonyl}-amino)-butyryl]-piperazine-1-carboxylic acid butyl ester
Database identifiers
- PubChem CID
- 44129059
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 193 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 16
- Heavy atoms
- 50
- Formal charge
- 0
- Complexity
- 1,220
Related reactions
1 records
Compound notes
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