(2S,3aS,7aS)-1-[(2S)-2,3,3,3-tetradeuterio-2-[(1-methoxy-1-oxopentan-2-yl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C18H30N2O5 — CID 169445491

About (2S,3aS,7aS)-1-[(2S)-2,3,3,3-tetradeuterio-2-[(1-methoxy-1-oxopentan-2-yl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

(2S,3aS,7aS)-1-[(2S)-2,3,3,3-tetradeuterio-2-[(1-methoxy-1-oxopentan-2-yl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 169445491) has the molecular formula C18H30N2O5 and a molecular weight of 358.47 g/mol. Its IUPAC name is (2S,3aS,7aS)-1-[(2S)-2,3,3,3-tetradeuterio-2-[(1-methoxy-1-oxopentan-2-yl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3aS,7aS)-1-[(2S)-2,3,3,3-tetradeuterio-2-[(1-methoxy-1-oxopentan-2-yl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
• PubChem CID: 169445491
• Molecular Formula: C18H30N2O5
• Molecular Weight: 358.47 g/mol
• Exact Mass: 358.24
• IUPAC Name: (2S,3aS,7aS)-1-[(2S)-2,3,3,3-tetradeuterio-2-[(1-methoxy-1-oxopentan-2-yl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
• SMILES: [2H]C([2H])([2H])[C@]([2H])(NC(CCC)C(=O)OC)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21
• InChI: InChI=1S/C18H30N2O5/c1-4-7-13(18(24)25-3)19-11(2)16(21)20-14-9-6-5-8-12(14)10-15(20)17(22)23/h11-15,19H,4-10H2,1-3H3,(H,22,23)/t11-,12-,13?,14-,15-/m0/s1/i2D3,11D
• InChIKey: OXGKTNZOYJBVCI-KELSXOBNSA-N
• XLogP: 1.55
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	358.47
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,7aS)-1-[(2S)-2,3,3,3-tetradeuterio-2-[(1-methoxy-1-oxopentan-2-yl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?

The IUPAC name of (2S,3aS,7aS)-1-[(2S)-2,3,3,3-tetradeuterio-2-[(1-methoxy-1-oxopentan-2-yl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 169445491) is (2S,3aS,7aS)-1-[(2S)-2,3,3,3-tetradeuterio-2-[(1-methoxy-1-oxopentan-2-yl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

What is the SMILES notation for (2S,3aS,7aS)-1-[(2S)-2,3,3,3-tetradeuterio-2-[(1-methoxy-1-oxopentan-2-yl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?

The canonical SMILES for (2S,3aS,7aS)-1-[(2S)-2,3,3,3-tetradeuterio-2-[(1-methoxy-1-oxopentan-2-yl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is [2H]C([2H])([2H])[C@]([2H])(NC(CCC)C(=O)OC)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21.

What is the InChIKey of (2S,3aS,7aS)-1-[(2S)-2,3,3,3-tetradeuterio-2-[(1-methoxy-1-oxopentan-2-yl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?

The InChIKey is OXGKTNZOYJBVCI-KELSXOBNSA-N. The full InChI is InChI=1S/C18H30N2O5/c1-4-7-13(18(24)25-3)19-11(2)16(21)20-14-9-6-5-8-12(14)10-15(20)17(22)23/h11-15,19H,4-10H2,1-3H3,(H,22,23)/t11-,12-,13?,14-,15-/m0/s1/i2D3,11D.

What are the key properties of (2S,3aS,7aS)-1-[(2S)-2,3,3,3-tetradeuterio-2-[(1-methoxy-1-oxopentan-2-yl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?

(2S,3aS,7aS)-1-[(2S)-2,3,3,3-tetradeuterio-2-[(1-methoxy-1-oxopentan-2-yl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 358.47 g/mol, XLogP of 1.55, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3aS,7aS)-1-[(2S)-2,3,3,3-tetradeuterio-2-[(1-methoxy-1-oxopentan-2-yl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 169445491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).