(2R,5S)-5-deuterio-5-hydroxy-2,6-dimethyl-4-oxo-N-[(5S)-1,1,2,2,5-pentadeuterio-3-methyl-4-oxo-3-benzazepin-5-yl]heptanamide

C20H28N2O4 — CID 58549891

IUPAC(2R,5S)-5-deuterio-5-hydroxy-2,6-dimethyl-4-oxo-N-[(5S)-1,1,2,2,5-pentadeuterio-3-methyl-4-oxo-3-benzazepin-5-yl]heptanamide
SMILES[2H]C1([2H])c2ccccc2[C@]([2H])(NC(=O)[C@H](C)CC(=O)[C@@]([2H])(O)C(C)C)C(=O)N(C)C1([2H])[2H]
InChIInChI=1S/C20H28N2O4/c1-12(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/h5-8,12-13,17-18,24H,9-11H2,1-4H3,(H,21,25)/t13-,17+,18+/m1/s1/i9D2,10D2,17D,18D
InChIKeyJAYBDOWPSTWZHR-FCANBFQTSA-N
MW366.49 g/mol
LogP1.47
Rot. Bonds6

About (2R,5S)-5-deuterio-5-hydroxy-2,6-dimethyl-4-oxo-N-[(5S)-1,1,2,2,5-pentadeuterio-3-methyl-4-oxo-3-benzazepin-5-yl]heptanamide

(2R,5S)-5-deuterio-5-hydroxy-2,6-dimethyl-4-oxo-N-[(5S)-1,1,2,2,5-pentadeuterio-3-methyl-4-oxo-3-benzazepin-5-yl]heptanamide (PubChem CID 58549891) has the molecular formula C20H28N2O4 and a molecular weight of 366.49 g/mol. Its IUPAC name is (2R,5S)-5-deuterio-5-hydroxy-2,6-dimethyl-4-oxo-N-[(5S)-1,1,2,2,5-pentadeuterio-3-methyl-4-oxo-3-benzazepin-5-yl]heptanamide.

Molecular Properties

Compound Name(2R,5S)-5-deuterio-5-hydroxy-2,6-dimethyl-4-oxo-N-[(5S)-1,1,2,2,5-pentadeuterio-3-methyl-4-oxo-3-benzazepin-5-yl]heptanamide
PubChem CID58549891
Molecular FormulaC20H28N2O4
Molecular Weight366.49 g/mol
Exact Mass366.24
IUPAC Name(2R,5S)-5-deuterio-5-hydroxy-2,6-dimethyl-4-oxo-N-[(5S)-1,1,2,2,5-pentadeuterio-3-methyl-4-oxo-3-benzazepin-5-yl]heptanamide
SMILES[2H]C1([2H])c2ccccc2[C@]([2H])(NC(=O)[C@H](C)CC(=O)[C@@]([2H])(O)C(C)C)C(=O)N(C)C1([2H])[2H]
InChIInChI=1S/C20H28N2O4/c1-12(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/h5-8,12-13,17-18,24H,9-11H2,1-4H3,(H,21,25)/t13-,17+,18+/m1/s1/i9D2,10D2,17D,18D
InChIKeyJAYBDOWPSTWZHR-FCANBFQTSA-N
XLogP1.47
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R,5S)-5-deuterio-5-hydroxy-2,6-dimethyl-4-oxo-N-[(5S)-1,1,2,2,5-pentadeuterio-3-methyl-4-oxo-3-benzazepin-5-yl]heptanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-deuterio-5-hydroxy-2,6-dimethyl-4-oxo-N-[(5S)-1,1,2,2,5-pentadeuterio-3-methyl-4-oxo-3-benzazepin-5-yl]heptanamide?
The IUPAC name of (2R,5S)-5-deuterio-5-hydroxy-2,6-dimethyl-4-oxo-N-[(5S)-1,1,2,2,5-pentadeuterio-3-methyl-4-oxo-3-benzazepin-5-yl]heptanamide (CID 58549891) is (2R,5S)-5-deuterio-5-hydroxy-2,6-dimethyl-4-oxo-N-[(5S)-1,1,2,2,5-pentadeuterio-3-methyl-4-oxo-3-benzazepin-5-yl]heptanamide.
What is the SMILES notation for (2R,5S)-5-deuterio-5-hydroxy-2,6-dimethyl-4-oxo-N-[(5S)-1,1,2,2,5-pentadeuterio-3-methyl-4-oxo-3-benzazepin-5-yl]heptanamide?
The canonical SMILES for (2R,5S)-5-deuterio-5-hydroxy-2,6-dimethyl-4-oxo-N-[(5S)-1,1,2,2,5-pentadeuterio-3-methyl-4-oxo-3-benzazepin-5-yl]heptanamide is [2H]C1([2H])c2ccccc2[C@]([2H])(NC(=O)[C@H](C)CC(=O)[C@@]([2H])(O)C(C)C)C(=O)N(C)C1([2H])[2H].
What is the InChIKey of (2R,5S)-5-deuterio-5-hydroxy-2,6-dimethyl-4-oxo-N-[(5S)-1,1,2,2,5-pentadeuterio-3-methyl-4-oxo-3-benzazepin-5-yl]heptanamide?
The InChIKey is JAYBDOWPSTWZHR-FCANBFQTSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-12(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/h5-8,12-13,17-18,24H,9-11H2,1-4H3,(H,21,25)/t13-,17+,18+/m1/s1/i9D2,10D2,17D,18D.
What are the key properties of (2R,5S)-5-deuterio-5-hydroxy-2,6-dimethyl-4-oxo-N-[(5S)-1,1,2,2,5-pentadeuterio-3-methyl-4-oxo-3-benzazepin-5-yl]heptanamide?
(2R,5S)-5-deuterio-5-hydroxy-2,6-dimethyl-4-oxo-N-[(5S)-1,1,2,2,5-pentadeuterio-3-methyl-4-oxo-3-benzazepin-5-yl]heptanamide has a molecular weight of 366.49 g/mol, XLogP of 1.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-5-deuterio-5-hydroxy-2,6-dimethyl-4-oxo-N-[(5S)-1,1,2,2,5-pentadeuterio-3-methyl-4-oxo-3-benzazepin-5-yl]heptanamide is sourced from PubChem (CID 58549891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).