(2S,3aS,7aS)-1-[(2S)-6-amino-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]hexanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C27H41N3O5 — CID 67885062

About (2S,3aS,7aS)-1-[(2S)-6-amino-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]hexanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

(2S,3aS,7aS)-1-[(2S)-6-amino-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]hexanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 67885062) has the molecular formula C27H41N3O5 and a molecular weight of 487.64 g/mol. Its IUPAC name is (2S,3aS,7aS)-1-[(2S)-6-amino-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]hexanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3aS,7aS)-1-[(2S)-6-amino-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]hexanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
• PubChem CID: 67885062
• Molecular Formula: C27H41N3O5
• Molecular Weight: 487.64 g/mol
• Exact Mass: 487.30
• IUPAC Name: (2S,3aS,7aS)-1-[(2S)-6-amino-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]hexanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
• SMILES: CCOC(=O)C(CCc1ccccc1)N[C@@H](CCCCN)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21
• InChI: InChI=1S/C27H41N3O5/c1-2-35-27(34)22(16-15-19-10-4-3-5-11-19)29-21(13-8-9-17-28)25(31)30-23-14-7-6-12-20(23)18-24(30)26(32)33/h3-5,10-11,20-24,29H,2,6-9,12-18,28H2,1H3,(H,32,33)/t20-,21-,22?,23-,24-/m0/s1
• InChIKey: ATYCAUWPDBYAJB-VPRBCIFISA-N
• XLogP: 2.88
• TPSA: 121.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.64
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,7aS)-1-[(2S)-6-amino-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]hexanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?

The IUPAC name of (2S,3aS,7aS)-1-[(2S)-6-amino-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]hexanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 67885062) is (2S,3aS,7aS)-1-[(2S)-6-amino-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]hexanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

What is the SMILES notation for (2S,3aS,7aS)-1-[(2S)-6-amino-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]hexanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?

The canonical SMILES for (2S,3aS,7aS)-1-[(2S)-6-amino-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]hexanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is CCOC(=O)C(CCc1ccccc1)N[C@@H](CCCCN)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)-6-amino-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]hexanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?

The InChIKey is ATYCAUWPDBYAJB-VPRBCIFISA-N. The full InChI is InChI=1S/C27H41N3O5/c1-2-35-27(34)22(16-15-19-10-4-3-5-11-19)29-21(13-8-9-17-28)25(31)30-23-14-7-6-12-20(23)18-24(30)26(32)33/h3-5,10-11,20-24,29H,2,6-9,12-18,28H2,1H3,(H,32,33)/t20-,21-,22?,23-,24-/m0/s1.

What are the key properties of (2S,3aS,7aS)-1-[(2S)-6-amino-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]hexanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?

(2S,3aS,7aS)-1-[(2S)-6-amino-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]hexanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 487.64 g/mol, XLogP of 2.88, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3aS,7aS)-1-[(2S)-6-amino-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]hexanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 67885062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).