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(S)-1-((S)-2-(5-(4-(6-(2-((S)-1-((R)-2-(methoxycarbonylamino)-2-phenylacetyl)pyrrolidin-2-yl)-1H-imidazol-5-yl)naphthalen-2-yl)phenyl)-1H-imidazol-2-yl)thiazolidin-3-yl)-3-methyl-1-oxobutan-2-ylcarbamic acid methyl ester

HCID 69675635
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Basic information

Standard SMILES
COC(=O)N[C@H](C(=O)N1CCS[C@H]1c1ncc(-c2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=O)OC)c6ccccc6)[nH]5)ccc4c3)cc2)[nH]1)C(C)C
InChIKey
PDDMTSUSISVYLJ-NNYYOPSTSA-N
Molecular formula
C46H48N8O6S
Average molar mass
841 g/mol
Monoisotopic mass
840.34175245

Names & identifiers

Preferred name
(S)-1-((S)-2-(5-(4-(6-(2-((S)-1-((R)-2-(methoxycarbonylamino)-2-phenylacetyl)pyrrolidin-2-yl)-1H-imidazol-5-yl)naphthalen-2-yl)phenyl)-1H-imidazol-2-yl)thiazolidin-3-yl)-3-methyl-1-oxobutan-2-ylcarbamic acid methyl ester
IUPAC
methyl N-[(1R)-2-[(2S)-2-[5-[6-[4-[2-[(2S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,3-thiazolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

Names & synonyms

SCHEMBL6127158PDDMTSUSISVYLJ-NNYYOPSTSA-N(S)-1-((S)-2-(5-(4-(6-(2-((S)-1-((R)-2-(methoxycarbonylamino)-2-phenylacetyl)pyrrolidin-2-yl)-1H-imidazol-5-yl)naphthalen-2-yl)phenyl)-1H-imidazol-2-yl)thiazolidin-3-yl)-3-methyl-1-oxobutan-2-ylcarbamic acid methyl ester

Database identifiers

PubChem CID
69675635

Properties

Computed structural properties

XLogP
6.7
Topological polar surface area
200 Ų
Hydrogen bond donors
4
Hydrogen bond acceptors
9
Rotatable bonds
13
Heavy atoms
61
Formal charge
0
Complexity
1,510

Related reactions

1 records
New reaction record
HRID 1751565 reaction equation
HRID 1751565As productuspto-grants-2015_10

Compound notes

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