(2R,5S)-5-deuterio-N-[(5S)-2,5,6,7,8,9-hexadeuterio-2,3-dimethyl-4-oxo-1H-3-benzazepin-5-yl]-5-hydroxy-2,6-dimethyl-4-oxoheptanamide

C21H30N2O4 — CID 58549879

IUPAC(2R,5S)-5-deuterio-N-[(5S)-2,5,6,7,8,9-hexadeuterio-2,3-dimethyl-4-oxo-1H-3-benzazepin-5-yl]-5-hydroxy-2,6-dimethyl-4-oxoheptanamide
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])CC([2H])(C)N(C)C(=O)[C@@]2([2H])NC(=O)[C@H](C)CC(=O)[C@@]([2H])(O)C(C)C
InChIInChI=1S/C21H30N2O4/c1-12(2)19(25)17(24)10-13(3)20(26)22-18-16-9-7-6-8-15(16)11-14(4)23(5)21(18)27/h6-9,12-14,18-19,25H,10-11H2,1-5H3,(H,22,26)/t13-,14?,18+,19+/m1/s1/i6D,7D,8D,9D,14D,18D,19D
InChIKeyGOGWPEVKLOMZBX-GPUQSBAWSA-N
MW381.52 g/mol
LogP1.86
Rot. Bonds6

About (2R,5S)-5-deuterio-N-[(5S)-2,5,6,7,8,9-hexadeuterio-2,3-dimethyl-4-oxo-1H-3-benzazepin-5-yl]-5-hydroxy-2,6-dimethyl-4-oxoheptanamide

(2R,5S)-5-deuterio-N-[(5S)-2,5,6,7,8,9-hexadeuterio-2,3-dimethyl-4-oxo-1H-3-benzazepin-5-yl]-5-hydroxy-2,6-dimethyl-4-oxoheptanamide (PubChem CID 58549879) has the molecular formula C21H30N2O4 and a molecular weight of 381.52 g/mol. Its IUPAC name is (2R,5S)-5-deuterio-N-[(5S)-2,5,6,7,8,9-hexadeuterio-2,3-dimethyl-4-oxo-1H-3-benzazepin-5-yl]-5-hydroxy-2,6-dimethyl-4-oxoheptanamide.

Molecular Properties

Compound Name(2R,5S)-5-deuterio-N-[(5S)-2,5,6,7,8,9-hexadeuterio-2,3-dimethyl-4-oxo-1H-3-benzazepin-5-yl]-5-hydroxy-2,6-dimethyl-4-oxoheptanamide
PubChem CID58549879
Molecular FormulaC21H30N2O4
Molecular Weight381.52 g/mol
Exact Mass381.26
IUPAC Name(2R,5S)-5-deuterio-N-[(5S)-2,5,6,7,8,9-hexadeuterio-2,3-dimethyl-4-oxo-1H-3-benzazepin-5-yl]-5-hydroxy-2,6-dimethyl-4-oxoheptanamide
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])CC([2H])(C)N(C)C(=O)[C@@]2([2H])NC(=O)[C@H](C)CC(=O)[C@@]([2H])(O)C(C)C
InChIInChI=1S/C21H30N2O4/c1-12(2)19(25)17(24)10-13(3)20(26)22-18-16-9-7-6-8-15(16)11-14(4)23(5)21(18)27/h6-9,12-14,18-19,25H,10-11H2,1-5H3,(H,22,26)/t13-,14?,18+,19+/m1/s1/i6D,7D,8D,9D,14D,18D,19D
InChIKeyGOGWPEVKLOMZBX-GPUQSBAWSA-N
XLogP1.86
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-deuterio-N-[(5S)-2,5,6,7,8,9-hexadeuterio-2,3-dimethyl-4-oxo-1H-3-benzazepin-5-yl]-5-hydroxy-2,6-dimethyl-4-oxoheptanamide?
The IUPAC name of (2R,5S)-5-deuterio-N-[(5S)-2,5,6,7,8,9-hexadeuterio-2,3-dimethyl-4-oxo-1H-3-benzazepin-5-yl]-5-hydroxy-2,6-dimethyl-4-oxoheptanamide (CID 58549879) is (2R,5S)-5-deuterio-N-[(5S)-2,5,6,7,8,9-hexadeuterio-2,3-dimethyl-4-oxo-1H-3-benzazepin-5-yl]-5-hydroxy-2,6-dimethyl-4-oxoheptanamide.
What is the SMILES notation for (2R,5S)-5-deuterio-N-[(5S)-2,5,6,7,8,9-hexadeuterio-2,3-dimethyl-4-oxo-1H-3-benzazepin-5-yl]-5-hydroxy-2,6-dimethyl-4-oxoheptanamide?
The canonical SMILES for (2R,5S)-5-deuterio-N-[(5S)-2,5,6,7,8,9-hexadeuterio-2,3-dimethyl-4-oxo-1H-3-benzazepin-5-yl]-5-hydroxy-2,6-dimethyl-4-oxoheptanamide is [2H]c1c([2H])c([2H])c2c(c1[2H])CC([2H])(C)N(C)C(=O)[C@@]2([2H])NC(=O)[C@H](C)CC(=O)[C@@]([2H])(O)C(C)C.
What is the InChIKey of (2R,5S)-5-deuterio-N-[(5S)-2,5,6,7,8,9-hexadeuterio-2,3-dimethyl-4-oxo-1H-3-benzazepin-5-yl]-5-hydroxy-2,6-dimethyl-4-oxoheptanamide?
The InChIKey is GOGWPEVKLOMZBX-GPUQSBAWSA-N. The full InChI is InChI=1S/C21H30N2O4/c1-12(2)19(25)17(24)10-13(3)20(26)22-18-16-9-7-6-8-15(16)11-14(4)23(5)21(18)27/h6-9,12-14,18-19,25H,10-11H2,1-5H3,(H,22,26)/t13-,14?,18+,19+/m1/s1/i6D,7D,8D,9D,14D,18D,19D.
What are the key properties of (2R,5S)-5-deuterio-N-[(5S)-2,5,6,7,8,9-hexadeuterio-2,3-dimethyl-4-oxo-1H-3-benzazepin-5-yl]-5-hydroxy-2,6-dimethyl-4-oxoheptanamide?
(2R,5S)-5-deuterio-N-[(5S)-2,5,6,7,8,9-hexadeuterio-2,3-dimethyl-4-oxo-1H-3-benzazepin-5-yl]-5-hydroxy-2,6-dimethyl-4-oxoheptanamide has a molecular weight of 381.52 g/mol, XLogP of 1.86, 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-N-[(5S)-2,5,6,7,8,9-hexadeuterio-2,3-dimethyl-4-oxo-1H-3-benzazepin-5-yl]-5-hydroxy-2,6-dimethyl-4-oxoheptanamide is sourced from PubChem (CID 58549879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).