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

HCID 66855434
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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)OC(C)(C)C)NC(=O)c2cc(O[C@@H](C)C(=O)N3CCC[C@H]3C(=O)OCc3ccccc3)n(-c3ccccc3)n2)CC1
InChIKey
NZOKZJZUUWQCGM-APGVRMINSA-N
Molecular formula
C41H52N6O10
Average molar mass
788.9 g/mol
Monoisotopic mass
788.37449188

Names & identifiers

Preferred name
4-[(S)-2-({5-[(S)-2-((S)-2-Benzyloxycarbonyl-pyrrolidin-1-yl)-1-methyl-2-oxo-ethoxy]-1-phenyl-1H-pyrazole-3-carbonyl}-amino)-4-tert-butoxycarbonyl-butyryl]-piperazine-1-carboxylic acid ethyl ester
IUPAC
ethyl 4-[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[5-[(2S)-1-oxo-1-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]propan-2-yl]oxy-1-phenylpyrazole-3-carbonyl]amino]pentanoyl]piperazine-1-carboxylate

Names & synonyms

SCHEMBL953697NZOKZJZUUWQCGM-APGVRMINSA-N4-[(S)-2-({5-[(S)-2-((S)-2-Benzyloxycarbonyl-pyrrolidin-1-yl)-1-methyl-2-oxo-ethoxy]-1-phenyl-1H-pyrazole-3-carbonyl}-amino)-4-tert-butoxycarbonyl-butyryl]-piperazine-1-carboxylic acid ethyl ester

Database identifiers

PubChem CID
66855434

Properties

Computed structural propertiesFilling in

XLogP
4.4
Topological polar surface area
179 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
11
Rotatable bonds
18
Heavy atoms
57
Formal charge
0
Complexity
1,390

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Related reactions

2 records
New reaction record
HRID 1970434 reaction equation
HRID 1970434As productuspto-grants-2013_04
HRID 1970435 reaction equation
HRID 1970435As reactantuspto-grants-2013_04

Compound notes

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