(2R,5S)-6,7,7,7-tetradeuterio-5-hydroxy-2,6-dimethyl-4-oxo-N-[(5S)-2,6,7,8,9-pentadeuterio-2,3-dimethyl-4-oxo-1,5-dihydro-3-benzazepin-5-yl]heptanamide

C21H30N2O4 — CID 58549851

IUPAC(2R,5S)-6,7,7,7-tetradeuterio-5-hydroxy-2,6-dimethyl-4-oxo-N-[(5S)-2,6,7,8,9-pentadeuterio-2,3-dimethyl-4-oxo-1,5-dihydro-3-benzazepin-5-yl]heptanamide
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])CC([2H])(C)N(C)C(=O)[C@H]2NC(=O)[C@H](C)CC(=O)[C@@H](O)C([2H])(C)C([2H])([2H])[2H]
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/i1D3,6D,7D,8D,9D,12D,14D/t12?,13-,14?,18+,19+
InChIKeyGOGWPEVKLOMZBX-KQICCSGZSA-N
MW383.54 g/mol
LogP1.86
Rot. Bonds7

About (2R,5S)-6,7,7,7-tetradeuterio-5-hydroxy-2,6-dimethyl-4-oxo-N-[(5S)-2,6,7,8,9-pentadeuterio-2,3-dimethyl-4-oxo-1,5-dihydro-3-benzazepin-5-yl]heptanamide

(2R,5S)-6,7,7,7-tetradeuterio-5-hydroxy-2,6-dimethyl-4-oxo-N-[(5S)-2,6,7,8,9-pentadeuterio-2,3-dimethyl-4-oxo-1,5-dihydro-3-benzazepin-5-yl]heptanamide (PubChem CID 58549851) has the molecular formula C21H30N2O4 and a molecular weight of 383.54 g/mol. Its IUPAC name is (2R,5S)-6,7,7,7-tetradeuterio-5-hydroxy-2,6-dimethyl-4-oxo-N-[(5S)-2,6,7,8,9-pentadeuterio-2,3-dimethyl-4-oxo-1,5-dihydro-3-benzazepin-5-yl]heptanamide.

Molecular Properties

Compound Name(2R,5S)-6,7,7,7-tetradeuterio-5-hydroxy-2,6-dimethyl-4-oxo-N-[(5S)-2,6,7,8,9-pentadeuterio-2,3-dimethyl-4-oxo-1,5-dihydro-3-benzazepin-5-yl]heptanamide
PubChem CID58549851
Molecular FormulaC21H30N2O4
Molecular Weight383.54 g/mol
Exact Mass383.28
IUPAC Name(2R,5S)-6,7,7,7-tetradeuterio-5-hydroxy-2,6-dimethyl-4-oxo-N-[(5S)-2,6,7,8,9-pentadeuterio-2,3-dimethyl-4-oxo-1,5-dihydro-3-benzazepin-5-yl]heptanamide
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])CC([2H])(C)N(C)C(=O)[C@H]2NC(=O)[C@H](C)CC(=O)[C@@H](O)C([2H])(C)C([2H])([2H])[2H]
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/i1D3,6D,7D,8D,9D,12D,14D/t12?,13-,14?,18+,19+
InChIKeyGOGWPEVKLOMZBX-KQICCSGZSA-N
XLogP1.86
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R,5S)-6,7,7,7-tetradeuterio-5-hydroxy-2,6-dimethyl-4-oxo-N-[(5S)-2,6,7,8,9-pentadeuterio-2,3-dimethyl-4-oxo-1,5-dihydro-3-benzazepin-5-yl]heptanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-6,7,7,7-tetradeuterio-5-hydroxy-2,6-dimethyl-4-oxo-N-[(5S)-2,6,7,8,9-pentadeuterio-2,3-dimethyl-4-oxo-1,5-dihydro-3-benzazepin-5-yl]heptanamide?
The IUPAC name of (2R,5S)-6,7,7,7-tetradeuterio-5-hydroxy-2,6-dimethyl-4-oxo-N-[(5S)-2,6,7,8,9-pentadeuterio-2,3-dimethyl-4-oxo-1,5-dihydro-3-benzazepin-5-yl]heptanamide (CID 58549851) is (2R,5S)-6,7,7,7-tetradeuterio-5-hydroxy-2,6-dimethyl-4-oxo-N-[(5S)-2,6,7,8,9-pentadeuterio-2,3-dimethyl-4-oxo-1,5-dihydro-3-benzazepin-5-yl]heptanamide.
What is the SMILES notation for (2R,5S)-6,7,7,7-tetradeuterio-5-hydroxy-2,6-dimethyl-4-oxo-N-[(5S)-2,6,7,8,9-pentadeuterio-2,3-dimethyl-4-oxo-1,5-dihydro-3-benzazepin-5-yl]heptanamide?
The canonical SMILES for (2R,5S)-6,7,7,7-tetradeuterio-5-hydroxy-2,6-dimethyl-4-oxo-N-[(5S)-2,6,7,8,9-pentadeuterio-2,3-dimethyl-4-oxo-1,5-dihydro-3-benzazepin-5-yl]heptanamide is [2H]c1c([2H])c([2H])c2c(c1[2H])CC([2H])(C)N(C)C(=O)[C@H]2NC(=O)[C@H](C)CC(=O)[C@@H](O)C([2H])(C)C([2H])([2H])[2H].
What is the InChIKey of (2R,5S)-6,7,7,7-tetradeuterio-5-hydroxy-2,6-dimethyl-4-oxo-N-[(5S)-2,6,7,8,9-pentadeuterio-2,3-dimethyl-4-oxo-1,5-dihydro-3-benzazepin-5-yl]heptanamide?
The InChIKey is GOGWPEVKLOMZBX-KQICCSGZSA-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/i1D3,6D,7D,8D,9D,12D,14D/t12?,13-,14?,18+,19+.
What are the key properties of (2R,5S)-6,7,7,7-tetradeuterio-5-hydroxy-2,6-dimethyl-4-oxo-N-[(5S)-2,6,7,8,9-pentadeuterio-2,3-dimethyl-4-oxo-1,5-dihydro-3-benzazepin-5-yl]heptanamide?
(2R,5S)-6,7,7,7-tetradeuterio-5-hydroxy-2,6-dimethyl-4-oxo-N-[(5S)-2,6,7,8,9-pentadeuterio-2,3-dimethyl-4-oxo-1,5-dihydro-3-benzazepin-5-yl]heptanamide has a molecular weight of 383.54 g/mol, XLogP of 1.86, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-6,7,7,7-tetradeuterio-5-hydroxy-2,6-dimethyl-4-oxo-N-[(5S)-2,6,7,8,9-pentadeuterio-2,3-dimethyl-4-oxo-1,5-dihydro-3-benzazepin-5-yl]heptanamide is sourced from PubChem (CID 58549851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).