(2S)-2-deuterio-N-[(2S)-2-deuterio-1-[[(1S)-4,4,5,5,6,7,8,9-octadeuterio-2-oxo-3-(trideuteriomethyl)-1H-3-benzazepin-1-yl]amino]-1-oxopropan-2-yl]-2-hydroxy-3-methylbutanamide

C19H27N3O4 — CID 54766342

IUPAC(2S)-2-deuterio-N-[(2S)-2-deuterio-1-[[(1S)-4,4,5,5,6,7,8,9-octadeuterio-2-oxo-3-(trideuteriomethyl)-1H-3-benzazepin-1-yl]amino]-1-oxopropan-2-yl]-2-hydroxy-3-methylbutanamide
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])[C@H](NC(=O)[C@]([2H])(C)NC(=O)[C@@]([2H])(O)C(C)C)C(=O)N(C([2H])([2H])[2H])C([2H])([2H])C2([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/i4D3,5D,6D,7D,8D,9D2,10D2,12D,16D
InChIKeyPKXWXXPNHIWQHW-QLYYDPBQSA-N
MW374.52 g/mol
LogP0.38
Rot. Bonds6

About (2S)-2-deuterio-N-[(2S)-2-deuterio-1-[[(1S)-4,4,5,5,6,7,8,9-octadeuterio-2-oxo-3-(trideuteriomethyl)-1H-3-benzazepin-1-yl]amino]-1-oxopropan-2-yl]-2-hydroxy-3-methylbutanamide

(2S)-2-deuterio-N-[(2S)-2-deuterio-1-[[(1S)-4,4,5,5,6,7,8,9-octadeuterio-2-oxo-3-(trideuteriomethyl)-1H-3-benzazepin-1-yl]amino]-1-oxopropan-2-yl]-2-hydroxy-3-methylbutanamide (PubChem CID 54766342) has the molecular formula C19H27N3O4 and a molecular weight of 374.52 g/mol. Its IUPAC name is (2S)-2-deuterio-N-[(2S)-2-deuterio-1-[[(1S)-4,4,5,5,6,7,8,9-octadeuterio-2-oxo-3-(trideuteriomethyl)-1H-3-benzazepin-1-yl]amino]-1-oxopropan-2-yl]-2-hydroxy-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-deuterio-N-[(2S)-2-deuterio-1-[[(1S)-4,4,5,5,6,7,8,9-octadeuterio-2-oxo-3-(trideuteriomethyl)-1H-3-benzazepin-1-yl]amino]-1-oxopropan-2-yl]-2-hydroxy-3-methylbutanamide
PubChem CID54766342
Molecular FormulaC19H27N3O4
Molecular Weight374.52 g/mol
Exact Mass374.28
IUPAC Name(2S)-2-deuterio-N-[(2S)-2-deuterio-1-[[(1S)-4,4,5,5,6,7,8,9-octadeuterio-2-oxo-3-(trideuteriomethyl)-1H-3-benzazepin-1-yl]amino]-1-oxopropan-2-yl]-2-hydroxy-3-methylbutanamide
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])[C@H](NC(=O)[C@]([2H])(C)NC(=O)[C@@]([2H])(O)C(C)C)C(=O)N(C([2H])([2H])[2H])C([2H])([2H])C2([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/i4D3,5D,6D,7D,8D,9D2,10D2,12D,16D
InChIKeyPKXWXXPNHIWQHW-QLYYDPBQSA-N
XLogP0.38
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.52
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-deuterio-N-[(2S)-2-deuterio-1-[[(1S)-4,4,5,5,6,7,8,9-octadeuterio-2-oxo-3-(trideuteriomethyl)-1H-3-benzazepin-1-yl]amino]-1-oxopropan-2-yl]-2-hydroxy-3-methylbutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-deuterio-N-[(2S)-2-deuterio-1-[[(1S)-4,4,5,5,6,7,8,9-octadeuterio-2-oxo-3-(trideuteriomethyl)-1H-3-benzazepin-1-yl]amino]-1-oxopropan-2-yl]-2-hydroxy-3-methylbutanamide?
The IUPAC name of (2S)-2-deuterio-N-[(2S)-2-deuterio-1-[[(1S)-4,4,5,5,6,7,8,9-octadeuterio-2-oxo-3-(trideuteriomethyl)-1H-3-benzazepin-1-yl]amino]-1-oxopropan-2-yl]-2-hydroxy-3-methylbutanamide (CID 54766342) is (2S)-2-deuterio-N-[(2S)-2-deuterio-1-[[(1S)-4,4,5,5,6,7,8,9-octadeuterio-2-oxo-3-(trideuteriomethyl)-1H-3-benzazepin-1-yl]amino]-1-oxopropan-2-yl]-2-hydroxy-3-methylbutanamide.
What is the SMILES notation for (2S)-2-deuterio-N-[(2S)-2-deuterio-1-[[(1S)-4,4,5,5,6,7,8,9-octadeuterio-2-oxo-3-(trideuteriomethyl)-1H-3-benzazepin-1-yl]amino]-1-oxopropan-2-yl]-2-hydroxy-3-methylbutanamide?
The canonical SMILES for (2S)-2-deuterio-N-[(2S)-2-deuterio-1-[[(1S)-4,4,5,5,6,7,8,9-octadeuterio-2-oxo-3-(trideuteriomethyl)-1H-3-benzazepin-1-yl]amino]-1-oxopropan-2-yl]-2-hydroxy-3-methylbutanamide is [2H]c1c([2H])c([2H])c2c(c1[2H])[C@H](NC(=O)[C@]([2H])(C)NC(=O)[C@@]([2H])(O)C(C)C)C(=O)N(C([2H])([2H])[2H])C([2H])([2H])C2([2H])[2H].
What is the InChIKey of (2S)-2-deuterio-N-[(2S)-2-deuterio-1-[[(1S)-4,4,5,5,6,7,8,9-octadeuterio-2-oxo-3-(trideuteriomethyl)-1H-3-benzazepin-1-yl]amino]-1-oxopropan-2-yl]-2-hydroxy-3-methylbutanamide?
The InChIKey is PKXWXXPNHIWQHW-QLYYDPBQSA-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/i4D3,5D,6D,7D,8D,9D2,10D2,12D,16D.
What are the key properties of (2S)-2-deuterio-N-[(2S)-2-deuterio-1-[[(1S)-4,4,5,5,6,7,8,9-octadeuterio-2-oxo-3-(trideuteriomethyl)-1H-3-benzazepin-1-yl]amino]-1-oxopropan-2-yl]-2-hydroxy-3-methylbutanamide?
(2S)-2-deuterio-N-[(2S)-2-deuterio-1-[[(1S)-4,4,5,5,6,7,8,9-octadeuterio-2-oxo-3-(trideuteriomethyl)-1H-3-benzazepin-1-yl]amino]-1-oxopropan-2-yl]-2-hydroxy-3-methylbutanamide has a molecular weight of 374.52 g/mol, XLogP of 0.38, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-deuterio-N-[(2S)-2-deuterio-1-[[(1S)-4,4,5,5,6,7,8,9-octadeuterio-2-oxo-3-(trideuteriomethyl)-1H-3-benzazepin-1-yl]amino]-1-oxopropan-2-yl]-2-hydroxy-3-methylbutanamide is sourced from PubChem (CID 54766342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).