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

C19H27N3O4 — CID 54766340

IUPAC(2S)-2,3,4,4,4-pentadeuterio-N-[(2S)-2-deuterio-1-[[(1S)-4,4,5,5,6,7,8,9-octadeuterio-3-methyl-2-oxo-1H-3-benzazepin-1-yl]amino]-1-oxopropan-2-yl]-2-hydroxy-3-(trideuteriomethyl)butanamide
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])[C@H](NC(=O)[C@]([2H])(C)NC(=O)[C@@]([2H])(O)C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])C(=O)N(C)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/i1D3,2D3,5D,6D,7D,8D,9D2,10D2,11D,12D,16D
InChIKeyPKXWXXPNHIWQHW-RTAPEQLGSA-N
MW378.55 g/mol
LogP0.38
Rot. Bonds7

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

(2S)-2,3,4,4,4-pentadeuterio-N-[(2S)-2-deuterio-1-[[(1S)-4,4,5,5,6,7,8,9-octadeuterio-3-methyl-2-oxo-1H-3-benzazepin-1-yl]amino]-1-oxopropan-2-yl]-2-hydroxy-3-(trideuteriomethyl)butanamide (PubChem CID 54766340) has the molecular formula C19H27N3O4 and a molecular weight of 378.55 g/mol. Its IUPAC name is (2S)-2,3,4,4,4-pentadeuterio-N-[(2S)-2-deuterio-1-[[(1S)-4,4,5,5,6,7,8,9-octadeuterio-3-methyl-2-oxo-1H-3-benzazepin-1-yl]amino]-1-oxopropan-2-yl]-2-hydroxy-3-(trideuteriomethyl)butanamide.

Molecular Properties

Compound Name(2S)-2,3,4,4,4-pentadeuterio-N-[(2S)-2-deuterio-1-[[(1S)-4,4,5,5,6,7,8,9-octadeuterio-3-methyl-2-oxo-1H-3-benzazepin-1-yl]amino]-1-oxopropan-2-yl]-2-hydroxy-3-(trideuteriomethyl)butanamide
PubChem CID54766340
Molecular FormulaC19H27N3O4
Molecular Weight378.55 g/mol
Exact Mass378.31
IUPAC Name(2S)-2,3,4,4,4-pentadeuterio-N-[(2S)-2-deuterio-1-[[(1S)-4,4,5,5,6,7,8,9-octadeuterio-3-methyl-2-oxo-1H-3-benzazepin-1-yl]amino]-1-oxopropan-2-yl]-2-hydroxy-3-(trideuteriomethyl)butanamide
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])[C@H](NC(=O)[C@]([2H])(C)NC(=O)[C@@]([2H])(O)C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])C(=O)N(C)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/i1D3,2D3,5D,6D,7D,8D,9D2,10D2,11D,12D,16D
InChIKeyPKXWXXPNHIWQHW-RTAPEQLGSA-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 ≤ 500378.55
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2,3,4,4,4-pentadeuterio-N-[(2S)-2-deuterio-1-[[(1S)-4,4,5,5,6,7,8,9-octadeuterio-3-methyl-2-oxo-1H-3-benzazepin-1-yl]amino]-1-oxopropan-2-yl]-2-hydroxy-3-(trideuteriomethyl)butanamide?
The IUPAC name of (2S)-2,3,4,4,4-pentadeuterio-N-[(2S)-2-deuterio-1-[[(1S)-4,4,5,5,6,7,8,9-octadeuterio-3-methyl-2-oxo-1H-3-benzazepin-1-yl]amino]-1-oxopropan-2-yl]-2-hydroxy-3-(trideuteriomethyl)butanamide (CID 54766340) is (2S)-2,3,4,4,4-pentadeuterio-N-[(2S)-2-deuterio-1-[[(1S)-4,4,5,5,6,7,8,9-octadeuterio-3-methyl-2-oxo-1H-3-benzazepin-1-yl]amino]-1-oxopropan-2-yl]-2-hydroxy-3-(trideuteriomethyl)butanamide.
What is the SMILES notation for (2S)-2,3,4,4,4-pentadeuterio-N-[(2S)-2-deuterio-1-[[(1S)-4,4,5,5,6,7,8,9-octadeuterio-3-methyl-2-oxo-1H-3-benzazepin-1-yl]amino]-1-oxopropan-2-yl]-2-hydroxy-3-(trideuteriomethyl)butanamide?
The canonical SMILES for (2S)-2,3,4,4,4-pentadeuterio-N-[(2S)-2-deuterio-1-[[(1S)-4,4,5,5,6,7,8,9-octadeuterio-3-methyl-2-oxo-1H-3-benzazepin-1-yl]amino]-1-oxopropan-2-yl]-2-hydroxy-3-(trideuteriomethyl)butanamide is [2H]c1c([2H])c([2H])c2c(c1[2H])[C@H](NC(=O)[C@]([2H])(C)NC(=O)[C@@]([2H])(O)C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])C(=O)N(C)C([2H])([2H])C2([2H])[2H].
What is the InChIKey of (2S)-2,3,4,4,4-pentadeuterio-N-[(2S)-2-deuterio-1-[[(1S)-4,4,5,5,6,7,8,9-octadeuterio-3-methyl-2-oxo-1H-3-benzazepin-1-yl]amino]-1-oxopropan-2-yl]-2-hydroxy-3-(trideuteriomethyl)butanamide?
The InChIKey is PKXWXXPNHIWQHW-RTAPEQLGSA-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/i1D3,2D3,5D,6D,7D,8D,9D2,10D2,11D,12D,16D.
What are the key properties of (2S)-2,3,4,4,4-pentadeuterio-N-[(2S)-2-deuterio-1-[[(1S)-4,4,5,5,6,7,8,9-octadeuterio-3-methyl-2-oxo-1H-3-benzazepin-1-yl]amino]-1-oxopropan-2-yl]-2-hydroxy-3-(trideuteriomethyl)butanamide?
(2S)-2,3,4,4,4-pentadeuterio-N-[(2S)-2-deuterio-1-[[(1S)-4,4,5,5,6,7,8,9-octadeuterio-3-methyl-2-oxo-1H-3-benzazepin-1-yl]amino]-1-oxopropan-2-yl]-2-hydroxy-3-(trideuteriomethyl)butanamide has a molecular weight of 378.55 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)-2,3,4,4,4-pentadeuterio-N-[(2S)-2-deuterio-1-[[(1S)-4,4,5,5,6,7,8,9-octadeuterio-3-methyl-2-oxo-1H-3-benzazepin-1-yl]amino]-1-oxopropan-2-yl]-2-hydroxy-3-(trideuteriomethyl)butanamide is sourced from PubChem (CID 54766340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).