1-[(2S)-2-[(1-ethoxy-1-oxo-3-phenylmethoxypropan-2-yl)amino]propanoyl]-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrole-2-carboxylic acid

C25H36N2O6 — CID 67789103

About 1-[(2S)-2-[(1-ethoxy-1-oxo-3-phenylmethoxypropan-2-yl)amino]propanoyl]-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrole-2-carboxylic acid

1-[(2S)-2-[(1-ethoxy-1-oxo-3-phenylmethoxypropan-2-yl)amino]propanoyl]-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrole-2-carboxylic acid (PubChem CID 67789103) has the molecular formula C25H36N2O6 and a molecular weight of 460.57 g/mol. Its IUPAC name is 1-[(2S)-2-[(1-ethoxy-1-oxo-3-phenylmethoxypropan-2-yl)amino]propanoyl]-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrole-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(2S)-2-[(1-ethoxy-1-oxo-3-phenylmethoxypropan-2-yl)amino]propanoyl]-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrole-2-carboxylic acid
• PubChem CID: 67789103
• Molecular Formula: C25H36N2O6
• Molecular Weight: 460.57 g/mol
• Exact Mass: 460.26
• IUPAC Name: 1-[(2S)-2-[(1-ethoxy-1-oxo-3-phenylmethoxypropan-2-yl)amino]propanoyl]-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrole-2-carboxylic acid
• SMILES: CCOC(=O)C(COCc1ccccc1)N[C@@H](C)C(=O)N1C(C(=O)O)CC2CCCCCC21
• InChI: InChI=1S/C25H36N2O6/c1-3-33-25(31)20(16-32-15-18-10-6-4-7-11-18)26-17(2)23(28)27-21-13-9-5-8-12-19(21)14-22(27)24(29)30/h4,6-7,10-11,17,19-22,26H,3,5,8-9,12-16H2,1-2H3,(H,29,30)/t17-,19?,20?,21?,22?/m0/s1
• InChIKey: IXTKBHQGHSKATI-DTJKJAFUSA-N
• XLogP: 2.75
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.57
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[(1-ethoxy-1-oxo-3-phenylmethoxypropan-2-yl)amino]propanoyl]-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrole-2-carboxylic acid?

The IUPAC name of 1-[(2S)-2-[(1-ethoxy-1-oxo-3-phenylmethoxypropan-2-yl)amino]propanoyl]-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrole-2-carboxylic acid (CID 67789103) is 1-[(2S)-2-[(1-ethoxy-1-oxo-3-phenylmethoxypropan-2-yl)amino]propanoyl]-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrole-2-carboxylic acid.

What is the SMILES notation for 1-[(2S)-2-[(1-ethoxy-1-oxo-3-phenylmethoxypropan-2-yl)amino]propanoyl]-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrole-2-carboxylic acid?

The canonical SMILES for 1-[(2S)-2-[(1-ethoxy-1-oxo-3-phenylmethoxypropan-2-yl)amino]propanoyl]-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrole-2-carboxylic acid is CCOC(=O)C(COCc1ccccc1)N[C@@H](C)C(=O)N1C(C(=O)O)CC2CCCCCC21.

What is the InChIKey of 1-[(2S)-2-[(1-ethoxy-1-oxo-3-phenylmethoxypropan-2-yl)amino]propanoyl]-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrole-2-carboxylic acid?

The InChIKey is IXTKBHQGHSKATI-DTJKJAFUSA-N. The full InChI is InChI=1S/C25H36N2O6/c1-3-33-25(31)20(16-32-15-18-10-6-4-7-11-18)26-17(2)23(28)27-21-13-9-5-8-12-19(21)14-22(27)24(29)30/h4,6-7,10-11,17,19-22,26H,3,5,8-9,12-16H2,1-2H3,(H,29,30)/t17-,19?,20?,21?,22?/m0/s1.

What are the key properties of 1-[(2S)-2-[(1-ethoxy-1-oxo-3-phenylmethoxypropan-2-yl)amino]propanoyl]-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrole-2-carboxylic acid?

1-[(2S)-2-[(1-ethoxy-1-oxo-3-phenylmethoxypropan-2-yl)amino]propanoyl]-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrole-2-carboxylic acid has a molecular weight of 460.57 g/mol, XLogP of 2.75, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[(1-ethoxy-1-oxo-3-phenylmethoxypropan-2-yl)amino]propanoyl]-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrole-2-carboxylic acid is sourced from PubChem (CID 67789103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).