BIAdb CID6538738 1785

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{{Drugbox | IUPAC_name =N-[(2S)-1-[[(2S,3R,4R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[(4-methoxyphenyl)methylamino]-5-oxo-1-phenylpentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-1H-isoquinoline-2-carboxamide | PubChem = 6538738 | DrugBank = | ChemSpiderID = | chemical_formula =C₄₄H₅₁N₅O₆ | molecular_weight = 745.90564 | smiles = CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(C(C(=O)NC2C(CC3=CC=CC=C23)O)NCC4=CC=C(C=C4)OC)O)NC(=O)N5CC6=CC=CC=C6C=C5 | synonyms = | density = | melting_point = | boiling_point = | solubility = | bioavailability = | protein_bound = | metabolism = | elimination_half-life = }}

Contents 1 Description 2 Source 3 Function 4 General Properties 5 External Links

[edit] Description

[edit] Source

N/A

[edit] Function

Unknown

[edit] General Properties

*Molecular Weight

745.90564

*Exact Mass

745.383934

*Molecular Formula

C₄₄H₅₁N₅O₆

*IUPAC NAME

N-[(2S)-1-[[(2S,3R,4R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[(4-methoxyphenyl)methylamino]-5-oxo-1-phenylpentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-1H-isoquinoline-2-carboxamide

*Canonical Smiles

CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(C(C(=O)NC2C(CC3=CC=CC=C23)O)NCC4=CC=C(C=C4)OC)O)NC(=O)N5CC6=CC=CC=C6C=C5

*Isomeric Smiles

CC(C)(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H]([C@H](C(=O)N[C@@H]2[C@@H](CC3=CC=CC=C23)O)NCC4=CC=C(C=C4)OC)O)NC(=O)N5CC6=CC=CC=C6C=C5

*XLogP

5.6

*Hydrogen bond donor

6

*Hydrogen bond acceptor

7

*Rotational Bond Count

14

*Topological Polar Surface Area

152

[edit] External Links

• Pubchem

Link to BIAdb Database