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(R)-4-[(S)-4-Carboxy-2-({5-[2-((S)-2-cyclobutylcarbamoyl-pyrrolidin-1-yl)-2-oxo-ethoxy]-1-phenyl-1H-pyrazole-3-carbonyl}-amino)-butyryl]-3-methyl-piperazine-1-carboxylic acid ethyl ester

HCID 44129369
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Basic informationNames & identifiersPropertiesRelated reactionsCompound notes
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Basic information

Standard SMILES
CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCC(=O)N3CCC[C@H]3C(=O)NC3CCC3)n(-c3ccccc3)n2)[C@H](C)C1
InChIKey
BZZBQDSQFCPKKX-PWMMPXSUSA-N
Molecular formula
C34H45N7O9
Average molar mass
695.8 g/mol

Names & identifiers

Preferred name
(R)-4-[(S)-4-Carboxy-2-({5-[2-((S)-2-cyclobutylcarbamoyl-pyrrolidin-1-yl)-2-oxo-ethoxy]-1-phenyl-1H-pyrazole-3-carbonyl}-amino)-butyryl]-3-methyl-piperazine-1-carboxylic acid ethyl ester
IUPAC
(4S)-4-[[5-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-[(2R)-4-ethoxycarbonyl-2-methylpiperazin-1-yl]-5-oxopentanoic acid

Names & synonyms

CHEMBL2172151SCHEMBL951861BZZBQDSQFCPKKX-PWMMPXSUSA-NBDBM50397163(R)-4-[(S)-4-Carboxy-2-({5-[2-((S)-2-cyclobutylcarbamoyl-pyrrolidin-1-yl)-2-oxo-ethoxy]-1-phenyl-1H-pyrazole-3-carbonyl}-amino)-butyryl]-3-methyl-piperazine-1-carboxylic acid ethyl ester

Database identifiers

PubChem CID
44129369
ChEMBL
CHEMBL2172151

Properties

Computed structural properties

XLogP
2
Topological polar surface area
193 Ų
Hydrogen bond donors
3
Hydrogen bond acceptors
10
Rotatable bonds
14
Heavy atoms
50
Formal charge
0
Complexity
1,240

Related reactions

1 records
New reaction record
HRID 1970544 reaction equation
HRID 1970544As productuspto-grants-2013_04

Compound notes

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