tris((2R,5S)-2-deuterio-N-[(1S)-5,5-dideuterio-3-methyl-2-oxo-1,4-dihydro-3-benzazepin-1-yl]-5-hydroxy-2,6-dimethyl-4-oxoheptanamide);bis((2R,5S)-2-deuterio-5-hydroxy-2,6-dimethyl-N-[(5S)-3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl]-4-oxoheptanamide);tetrakis((2R,5S)-2,6,7,7,7-pentadeuterio-5-hydroxy-2,6-dimethyl-N-[(5S)-3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl]-4-oxoheptanamide)

C180H252N18O36 — CID 159777637

IUPACtris((2R,5S)-2-deuterio-N-[(1S)-5,5-dideuterio-3-methyl-2-oxo-1,4-dihydro-3-benzazepin-1-yl]-5-hydroxy-2,6-dimethyl-4-oxoheptanamide);bis((2R,5S)-2-deuterio-5-hydroxy-2,6-dimethyl-N-[(5S)-3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl]-4-oxoheptanamide);tetrakis((2R,5S)-2,6,7,7,7-pentadeuterio-5-hydroxy-2,6-dimethyl-N-[(5S)-3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl]-4-oxoheptanamide)
SMILES[2H]C([2H])([2H])C([2H])(C)[C@H](O)C(=O)C[C@@]([2H])(C)C(=O)N[C@@H]1C(=O)N(C)CCc2ccccc21.[2H]C([2H])([2H])C([2H])(C)[C@H](O)C(=O)C[C@@]([2H])(C)C(=O)N[C@@H]1C(=O)N(C)CCc2ccccc21.[2H]C([2H])([2H])C([2H])(C)[C@H](O)C(=O)C[C@@]([2H])(C)C(=O)N[C@@H]1C(=O)N(C)CCc2ccccc21.[2H]C([2H])([2H])C([2H])(C)[C@H](O)C(=O)C[C@@]([2H])(C)C(=O)N[C@@H]1C(=O)N(C)CCc2ccccc21.[2H]C1([2H])CN(C)C(=O)[C@@H](NC(=O)[C@@]([2H])(C)CC(=O)[C@@H](O)C(C)C)c2ccccc21.[2H]C1([2H])CN(C)C(=O)[C@@H](NC(=O)[C@@]([2H])(C)CC(=O)[C@@H](O)C(C)C)c2ccccc21.[2H]C1([2H])CN(C)C(=O)[C@@H](NC(=O)[C@]([2H])(C)CC(=O)[C@@H](O)C(C)C)c2ccccc21.[2H][C@@](C)(CC(=O)[C@@H](O)C(C)C)C(=O)N[C@@H]1C(=O)N(C)CCc2ccccc21.[2H][C@](C)(CC(=O)[C@@H](O)C(C)C)C(=O)N[C@@H]1C(=O)N(C)CCc2ccccc21
InChIInChI=1S/9C20H28N2O4/c9*1-12(2)18(24)16(23)11-13(3)19(25)21-17-15-8-6-5-7-14(15)9-10-22(4)20(17)26/h9*5-8,12-13,17-18,24H,9-11H2,1-4H3,(H,21,25)/t6*13-,17+,18+;3*13-,17-,18-/m111111000/s1/i4*1D3,12D,13D;9D2,13D;13D;2*9D2,13D;13D/t4*12?,13-,17+,18+;5m
InChIKeyNGYJTDWQJVFKQX-RXMDTTEPSA-N
MW3275.28 g/mol
LogP13.24
Rot. Bonds58

About tris((2R,5S)-2-deuterio-N-[(1S)-5,5-dideuterio-3-methyl-2-oxo-1,4-dihydro-3-benzazepin-1-yl]-5-hydroxy-2,6-dimethyl-4-oxoheptanamide);bis((2R,5S)-2-deuterio-5-hydroxy-2,6-dimethyl-N-[(5S)-3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl]-4-oxoheptanamide);tetrakis((2R,5S)-2,6,7,7,7-pentadeuterio-5-hydroxy-2,6-dimethyl-N-[(5S)-3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl]-4-oxoheptanamide)

tris((2R,5S)-2-deuterio-N-[(1S)-5,5-dideuterio-3-methyl-2-oxo-1,4-dihydro-3-benzazepin-1-yl]-5-hydroxy-2,6-dimethyl-4-oxoheptanamide);bis((2R,5S)-2-deuterio-5-hydroxy-2,6-dimethyl-N-[(5S)-3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl]-4-oxoheptanamide);tetrakis((2R,5S)-2,6,7,7,7-pentadeuterio-5-hydroxy-2,6-dimethyl-N-[(5S)-3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl]-4-oxoheptanamide) (PubChem CID 159777637) has the molecular formula C180H252N18O36 and a molecular weight of 3275.28 g/mol. Its IUPAC name is tris((2R,5S)-2-deuterio-N-[(1S)-5,5-dideuterio-3-methyl-2-oxo-1,4-dihydro-3-benzazepin-1-yl]-5-hydroxy-2,6-dimethyl-4-oxoheptanamide);bis((2R,5S)-2-deuterio-5-hydroxy-2,6-dimethyl-N-[(5S)-3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl]-4-oxoheptanamide);tetrakis((2R,5S)-2,6,7,7,7-pentadeuterio-5-hydroxy-2,6-dimethyl-N-[(5S)-3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl]-4-oxoheptanamide).

Molecular Properties

Compound Nametris((2R,5S)-2-deuterio-N-[(1S)-5,5-dideuterio-3-methyl-2-oxo-1,4-dihydro-3-benzazepin-1-yl]-5-hydroxy-2,6-dimethyl-4-oxoheptanamide);bis((2R,5S)-2-deuterio-5-hydroxy-2,6-dimethyl-N-[(5S)-3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl]-4-oxoheptanamide);tetrakis((2R,5S)-2,6,7,7,7-pentadeuterio-5-hydroxy-2,6-dimethyl-N-[(5S)-3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl]-4-oxoheptanamide)
PubChem CID159777637
Molecular FormulaC180H252N18O36
Molecular Weight3275.28 g/mol
Exact Mass3273.04
IUPAC Nametris((2R,5S)-2-deuterio-N-[(1S)-5,5-dideuterio-3-methyl-2-oxo-1,4-dihydro-3-benzazepin-1-yl]-5-hydroxy-2,6-dimethyl-4-oxoheptanamide);bis((2R,5S)-2-deuterio-5-hydroxy-2,6-dimethyl-N-[(5S)-3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl]-4-oxoheptanamide);tetrakis((2R,5S)-2,6,7,7,7-pentadeuterio-5-hydroxy-2,6-dimethyl-N-[(5S)-3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl]-4-oxoheptanamide)
SMILES[2H]C([2H])([2H])C([2H])(C)[C@H](O)C(=O)C[C@@]([2H])(C)C(=O)N[C@@H]1C(=O)N(C)CCc2ccccc21.[2H]C([2H])([2H])C([2H])(C)[C@H](O)C(=O)C[C@@]([2H])(C)C(=O)N[C@@H]1C(=O)N(C)CCc2ccccc21.[2H]C([2H])([2H])C([2H])(C)[C@H](O)C(=O)C[C@@]([2H])(C)C(=O)N[C@@H]1C(=O)N(C)CCc2ccccc21.[2H]C([2H])([2H])C([2H])(C)[C@H](O)C(=O)C[C@@]([2H])(C)C(=O)N[C@@H]1C(=O)N(C)CCc2ccccc21.[2H]C1([2H])CN(C)C(=O)[C@@H](NC(=O)[C@@]([2H])(C)CC(=O)[C@@H](O)C(C)C)c2ccccc21.[2H]C1([2H])CN(C)C(=O)[C@@H](NC(=O)[C@@]([2H])(C)CC(=O)[C@@H](O)C(C)C)c2ccccc21.[2H]C1([2H])CN(C)C(=O)[C@@H](NC(=O)[C@]([2H])(C)CC(=O)[C@@H](O)C(C)C)c2ccccc21.[2H][C@@](C)(CC(=O)[C@@H](O)C(C)C)C(=O)N[C@@H]1C(=O)N(C)CCc2ccccc21.[2H][C@](C)(CC(=O)[C@@H](O)C(C)C)C(=O)N[C@@H]1C(=O)N(C)CCc2ccccc21
InChIInChI=1S/9C20H28N2O4/c9*1-12(2)18(24)16(23)11-13(3)19(25)21-17-15-8-6-5-7-14(15)9-10-22(4)20(17)26/h9*5-8,12-13,17-18,24H,9-11H2,1-4H3,(H,21,25)/t6*13-,17+,18+;3*13-,17-,18-/m111111000/s1/i4*1D3,12D,13D;9D2,13D;13D;2*9D2,13D;13D/t4*12?,13-,17+,18+;5m
InChIKeyNGYJTDWQJVFKQX-RXMDTTEPSA-N
XLogP13.24
TPSA780.39 Ų
H-Bond Donors18
H-Bond Acceptors36
Rotatable Bonds58
Heavy Atoms234
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003275.28
LogP ≤ 513.24
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1036

Analyze tris((2R,5S)-2-deuterio-N-[(1S)-5,5-dideuterio-3-methyl-2-oxo-1,4-dihydro-3-benzazepin-1-yl]-5-hydroxy-2,6-dimethyl-4-oxoheptanamide);bis((2R,5S)-2-deuterio-5-hydroxy-2,6-dimethyl-N-[(5S)-3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl]-4-oxoheptanamide);tetrakis((2R,5S)-2,6,7,7,7-pentadeuterio-5-hydroxy-2,6-dimethyl-N-[(5S)-3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl]-4-oxoheptanamide) with MolForge

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Frequently Asked Questions

What is the IUPAC name of tris((2R,5S)-2-deuterio-N-[(1S)-5,5-dideuterio-3-methyl-2-oxo-1,4-dihydro-3-benzazepin-1-yl]-5-hydroxy-2,6-dimethyl-4-oxoheptanamide);bis((2R,5S)-2-deuterio-5-hydroxy-2,6-dimethyl-N-[(5S)-3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl]-4-oxoheptanamide);tetrakis((2R,5S)-2,6,7,7,7-pentadeuterio-5-hydroxy-2,6-dimethyl-N-[(5S)-3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl]-4-oxoheptanamide)?
The IUPAC name of tris((2R,5S)-2-deuterio-N-[(1S)-5,5-dideuterio-3-methyl-2-oxo-1,4-dihydro-3-benzazepin-1-yl]-5-hydroxy-2,6-dimethyl-4-oxoheptanamide);bis((2R,5S)-2-deuterio-5-hydroxy-2,6-dimethyl-N-[(5S)-3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl]-4-oxoheptanamide);tetrakis((2R,5S)-2,6,7,7,7-pentadeuterio-5-hydroxy-2,6-dimethyl-N-[(5S)-3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl]-4-oxoheptanamide) (CID 159777637) is tris((2R,5S)-2-deuterio-N-[(1S)-5,5-dideuterio-3-methyl-2-oxo-1,4-dihydro-3-benzazepin-1-yl]-5-hydroxy-2,6-dimethyl-4-oxoheptanamide);bis((2R,5S)-2-deuterio-5-hydroxy-2,6-dimethyl-N-[(5S)-3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl]-4-oxoheptanamide);tetrakis((2R,5S)-2,6,7,7,7-pentadeuterio-5-hydroxy-2,6-dimethyl-N-[(5S)-3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl]-4-oxoheptanamide).
What is the SMILES notation for tris((2R,5S)-2-deuterio-N-[(1S)-5,5-dideuterio-3-methyl-2-oxo-1,4-dihydro-3-benzazepin-1-yl]-5-hydroxy-2,6-dimethyl-4-oxoheptanamide);bis((2R,5S)-2-deuterio-5-hydroxy-2,6-dimethyl-N-[(5S)-3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl]-4-oxoheptanamide);tetrakis((2R,5S)-2,6,7,7,7-pentadeuterio-5-hydroxy-2,6-dimethyl-N-[(5S)-3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl]-4-oxoheptanamide)?
The canonical SMILES for tris((2R,5S)-2-deuterio-N-[(1S)-5,5-dideuterio-3-methyl-2-oxo-1,4-dihydro-3-benzazepin-1-yl]-5-hydroxy-2,6-dimethyl-4-oxoheptanamide);bis((2R,5S)-2-deuterio-5-hydroxy-2,6-dimethyl-N-[(5S)-3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl]-4-oxoheptanamide);tetrakis((2R,5S)-2,6,7,7,7-pentadeuterio-5-hydroxy-2,6-dimethyl-N-[(5S)-3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl]-4-oxoheptanamide) is [2H]C([2H])([2H])C([2H])(C)[C@H](O)C(=O)C[C@@]([2H])(C)C(=O)N[C@@H]1C(=O)N(C)CCc2ccccc21.[2H]C([2H])([2H])C([2H])(C)[C@H](O)C(=O)C[C@@]([2H])(C)C(=O)N[C@@H]1C(=O)N(C)CCc2ccccc21.[2H]C([2H])([2H])C([2H])(C)[C@H](O)C(=O)C[C@@]([2H])(C)C(=O)N[C@@H]1C(=O)N(C)CCc2ccccc21.[2H]C([2H])([2H])C([2H])(C)[C@H](O)C(=O)C[C@@]([2H])(C)C(=O)N[C@@H]1C(=O)N(C)CCc2ccccc21.[2H]C1([2H])CN(C)C(=O)[C@@H](NC(=O)[C@@]([2H])(C)CC(=O)[C@@H](O)C(C)C)c2ccccc21.[2H]C1([2H])CN(C)C(=O)[C@@H](NC(=O)[C@@]([2H])(C)CC(=O)[C@@H](O)C(C)C)c2ccccc21.[2H]C1([2H])CN(C)C(=O)[C@@H](NC(=O)[C@]([2H])(C)CC(=O)[C@@H](O)C(C)C)c2ccccc21.[2H][C@@](C)(CC(=O)[C@@H](O)C(C)C)C(=O)N[C@@H]1C(=O)N(C)CCc2ccccc21.[2H][C@](C)(CC(=O)[C@@H](O)C(C)C)C(=O)N[C@@H]1C(=O)N(C)CCc2ccccc21.
What is the InChIKey of tris((2R,5S)-2-deuterio-N-[(1S)-5,5-dideuterio-3-methyl-2-oxo-1,4-dihydro-3-benzazepin-1-yl]-5-hydroxy-2,6-dimethyl-4-oxoheptanamide);bis((2R,5S)-2-deuterio-5-hydroxy-2,6-dimethyl-N-[(5S)-3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl]-4-oxoheptanamide);tetrakis((2R,5S)-2,6,7,7,7-pentadeuterio-5-hydroxy-2,6-dimethyl-N-[(5S)-3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl]-4-oxoheptanamide)?
The InChIKey is NGYJTDWQJVFKQX-RXMDTTEPSA-N. The full InChI is InChI=1S/9C20H28N2O4/c9*1-12(2)18(24)16(23)11-13(3)19(25)21-17-15-8-6-5-7-14(15)9-10-22(4)20(17)26/h9*5-8,12-13,17-18,24H,9-11H2,1-4H3,(H,21,25)/t6*13-,17+,18+;3*13-,17-,18-/m111111000/s1/i4*1D3,12D,13D;9D2,13D;13D;2*9D2,13D;13D/t4*12?,13-,17+,18+;5m.
What are the key properties of tris((2R,5S)-2-deuterio-N-[(1S)-5,5-dideuterio-3-methyl-2-oxo-1,4-dihydro-3-benzazepin-1-yl]-5-hydroxy-2,6-dimethyl-4-oxoheptanamide);bis((2R,5S)-2-deuterio-5-hydroxy-2,6-dimethyl-N-[(5S)-3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl]-4-oxoheptanamide);tetrakis((2R,5S)-2,6,7,7,7-pentadeuterio-5-hydroxy-2,6-dimethyl-N-[(5S)-3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl]-4-oxoheptanamide)?
tris((2R,5S)-2-deuterio-N-[(1S)-5,5-dideuterio-3-methyl-2-oxo-1,4-dihydro-3-benzazepin-1-yl]-5-hydroxy-2,6-dimethyl-4-oxoheptanamide);bis((2R,5S)-2-deuterio-5-hydroxy-2,6-dimethyl-N-[(5S)-3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl]-4-oxoheptanamide);tetrakis((2R,5S)-2,6,7,7,7-pentadeuterio-5-hydroxy-2,6-dimethyl-N-[(5S)-3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl]-4-oxoheptanamide) has a molecular weight of 3275.28 g/mol, XLogP of 13.24, 58 rotatable bonds, 18 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for tris((2R,5S)-2-deuterio-N-[(1S)-5,5-dideuterio-3-methyl-2-oxo-1,4-dihydro-3-benzazepin-1-yl]-5-hydroxy-2,6-dimethyl-4-oxoheptanamide);bis((2R,5S)-2-deuterio-5-hydroxy-2,6-dimethyl-N-[(5S)-3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl]-4-oxoheptanamide);tetrakis((2R,5S)-2,6,7,7,7-pentadeuterio-5-hydroxy-2,6-dimethyl-N-[(5S)-3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl]-4-oxoheptanamide) is sourced from PubChem (CID 159777637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).