(2S)-2-deuterio-2-hydroxy-3-methyl-N-[(2S)-1,1,1,2-tetradeuterio-3-oxo-3-[[(5S)-6,7,8,9-tetradeuterio-4-oxo-3-(trideuteriomethyl)-2,5-dihydro-1H-3-benzazepin-5-yl]amino]propan-2-yl]butanamide

C19H27N3O4 — CID 54766647

IUPAC(2S)-2-deuterio-2-hydroxy-3-methyl-N-[(2S)-1,1,1,2-tetradeuterio-3-oxo-3-[[(5S)-6,7,8,9-tetradeuterio-4-oxo-3-(trideuteriomethyl)-2,5-dihydro-1H-3-benzazepin-5-yl]amino]propan-2-yl]butanamide
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])CCN(C([2H])([2H])[2H])C(=O)[C@H]2NC(=O)[C@@]([2H])(NC(=O)[C@]([2H])(O)C(C)C)C([2H])([2H])[2H]
InChIInChI=1S/C19H27N3O4/c1-11(2)16(23)18(25)20-12(3)17(24)21-15-14-8-6-5-7-13(14)9-10-22(4)19(15)26/h5-8,11-12,15-16,23H,9-10H2,1-4H3,(H,20,25)(H,21,24)/t12-,15-,16+/m0/s1/i3D3,4D3,5D,6D,7D,8D,12D,16D
InChIKeyPKXWXXPNHIWQHW-KVORFZJASA-N
MW373.52 g/mol
LogP0.38
Rot. Bonds7

About (2S)-2-deuterio-2-hydroxy-3-methyl-N-[(2S)-1,1,1,2-tetradeuterio-3-oxo-3-[[(5S)-6,7,8,9-tetradeuterio-4-oxo-3-(trideuteriomethyl)-2,5-dihydro-1H-3-benzazepin-5-yl]amino]propan-2-yl]butanamide

(2S)-2-deuterio-2-hydroxy-3-methyl-N-[(2S)-1,1,1,2-tetradeuterio-3-oxo-3-[[(5S)-6,7,8,9-tetradeuterio-4-oxo-3-(trideuteriomethyl)-2,5-dihydro-1H-3-benzazepin-5-yl]amino]propan-2-yl]butanamide (PubChem CID 54766647) has the molecular formula C19H27N3O4 and a molecular weight of 373.52 g/mol. Its IUPAC name is (2S)-2-deuterio-2-hydroxy-3-methyl-N-[(2S)-1,1,1,2-tetradeuterio-3-oxo-3-[[(5S)-6,7,8,9-tetradeuterio-4-oxo-3-(trideuteriomethyl)-2,5-dihydro-1H-3-benzazepin-5-yl]amino]propan-2-yl]butanamide.

Molecular Properties

Compound Name(2S)-2-deuterio-2-hydroxy-3-methyl-N-[(2S)-1,1,1,2-tetradeuterio-3-oxo-3-[[(5S)-6,7,8,9-tetradeuterio-4-oxo-3-(trideuteriomethyl)-2,5-dihydro-1H-3-benzazepin-5-yl]amino]propan-2-yl]butanamide
PubChem CID54766647
Molecular FormulaC19H27N3O4
Molecular Weight373.52 g/mol
Exact Mass373.28
IUPAC Name(2S)-2-deuterio-2-hydroxy-3-methyl-N-[(2S)-1,1,1,2-tetradeuterio-3-oxo-3-[[(5S)-6,7,8,9-tetradeuterio-4-oxo-3-(trideuteriomethyl)-2,5-dihydro-1H-3-benzazepin-5-yl]amino]propan-2-yl]butanamide
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])CCN(C([2H])([2H])[2H])C(=O)[C@H]2NC(=O)[C@@]([2H])(NC(=O)[C@]([2H])(O)C(C)C)C([2H])([2H])[2H]
InChIInChI=1S/C19H27N3O4/c1-11(2)16(23)18(25)20-12(3)17(24)21-15-14-8-6-5-7-13(14)9-10-22(4)19(15)26/h5-8,11-12,15-16,23H,9-10H2,1-4H3,(H,20,25)(H,21,24)/t12-,15-,16+/m0/s1/i3D3,4D3,5D,6D,7D,8D,12D,16D
InChIKeyPKXWXXPNHIWQHW-KVORFZJASA-N
XLogP0.38
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-deuterio-2-hydroxy-3-methyl-N-[(2S)-1,1,1,2-tetradeuterio-3-oxo-3-[[(5S)-6,7,8,9-tetradeuterio-4-oxo-3-(trideuteriomethyl)-2,5-dihydro-1H-3-benzazepin-5-yl]amino]propan-2-yl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-deuterio-2-hydroxy-3-methyl-N-[(2S)-1,1,1,2-tetradeuterio-3-oxo-3-[[(5S)-6,7,8,9-tetradeuterio-4-oxo-3-(trideuteriomethyl)-2,5-dihydro-1H-3-benzazepin-5-yl]amino]propan-2-yl]butanamide?
The IUPAC name of (2S)-2-deuterio-2-hydroxy-3-methyl-N-[(2S)-1,1,1,2-tetradeuterio-3-oxo-3-[[(5S)-6,7,8,9-tetradeuterio-4-oxo-3-(trideuteriomethyl)-2,5-dihydro-1H-3-benzazepin-5-yl]amino]propan-2-yl]butanamide (CID 54766647) is (2S)-2-deuterio-2-hydroxy-3-methyl-N-[(2S)-1,1,1,2-tetradeuterio-3-oxo-3-[[(5S)-6,7,8,9-tetradeuterio-4-oxo-3-(trideuteriomethyl)-2,5-dihydro-1H-3-benzazepin-5-yl]amino]propan-2-yl]butanamide.
What is the SMILES notation for (2S)-2-deuterio-2-hydroxy-3-methyl-N-[(2S)-1,1,1,2-tetradeuterio-3-oxo-3-[[(5S)-6,7,8,9-tetradeuterio-4-oxo-3-(trideuteriomethyl)-2,5-dihydro-1H-3-benzazepin-5-yl]amino]propan-2-yl]butanamide?
The canonical SMILES for (2S)-2-deuterio-2-hydroxy-3-methyl-N-[(2S)-1,1,1,2-tetradeuterio-3-oxo-3-[[(5S)-6,7,8,9-tetradeuterio-4-oxo-3-(trideuteriomethyl)-2,5-dihydro-1H-3-benzazepin-5-yl]amino]propan-2-yl]butanamide is [2H]c1c([2H])c([2H])c2c(c1[2H])CCN(C([2H])([2H])[2H])C(=O)[C@H]2NC(=O)[C@@]([2H])(NC(=O)[C@]([2H])(O)C(C)C)C([2H])([2H])[2H].
What is the InChIKey of (2S)-2-deuterio-2-hydroxy-3-methyl-N-[(2S)-1,1,1,2-tetradeuterio-3-oxo-3-[[(5S)-6,7,8,9-tetradeuterio-4-oxo-3-(trideuteriomethyl)-2,5-dihydro-1H-3-benzazepin-5-yl]amino]propan-2-yl]butanamide?
The InChIKey is PKXWXXPNHIWQHW-KVORFZJASA-N. The full InChI is InChI=1S/C19H27N3O4/c1-11(2)16(23)18(25)20-12(3)17(24)21-15-14-8-6-5-7-13(14)9-10-22(4)19(15)26/h5-8,11-12,15-16,23H,9-10H2,1-4H3,(H,20,25)(H,21,24)/t12-,15-,16+/m0/s1/i3D3,4D3,5D,6D,7D,8D,12D,16D.
What are the key properties of (2S)-2-deuterio-2-hydroxy-3-methyl-N-[(2S)-1,1,1,2-tetradeuterio-3-oxo-3-[[(5S)-6,7,8,9-tetradeuterio-4-oxo-3-(trideuteriomethyl)-2,5-dihydro-1H-3-benzazepin-5-yl]amino]propan-2-yl]butanamide?
(2S)-2-deuterio-2-hydroxy-3-methyl-N-[(2S)-1,1,1,2-tetradeuterio-3-oxo-3-[[(5S)-6,7,8,9-tetradeuterio-4-oxo-3-(trideuteriomethyl)-2,5-dihydro-1H-3-benzazepin-5-yl]amino]propan-2-yl]butanamide has a molecular weight of 373.52 g/mol, XLogP of 0.38, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-deuterio-2-hydroxy-3-methyl-N-[(2S)-1,1,1,2-tetradeuterio-3-oxo-3-[[(5S)-6,7,8,9-tetradeuterio-4-oxo-3-(trideuteriomethyl)-2,5-dihydro-1H-3-benzazepin-5-yl]amino]propan-2-yl]butanamide is sourced from PubChem (CID 54766647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).