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

C28H43N3O5 — CID 67884831

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

1-[(2S)-6-amino-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]hexanoyl]-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrole-2-carboxylic acid (PubChem CID 67884831) has the molecular formula C28H43N3O5 and a molecular weight of 501.67 g/mol. Its IUPAC name is 1-[(2S)-6-amino-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]hexanoyl]-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrole-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(2S)-6-amino-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]hexanoyl]-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrole-2-carboxylic acid
• PubChem CID: 67884831
• Molecular Formula: C28H43N3O5
• Molecular Weight: 501.67 g/mol
• Exact Mass: 501.32
• IUPAC Name: 1-[(2S)-6-amino-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]hexanoyl]-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrole-2-carboxylic acid
• SMILES: CCOC(=O)C(CCc1ccccc1)N[C@@H](CCCCN)C(=O)N1C(C(=O)O)CC2CCCCCC21
• InChI: InChI=1S/C28H43N3O5/c1-2-36-28(35)23(17-16-20-11-5-3-6-12-20)30-22(14-9-10-18-29)26(32)31-24-15-8-4-7-13-21(24)19-25(31)27(33)34/h3,5-6,11-12,21-25,30H,2,4,7-10,13-19,29H2,1H3,(H,33,34)/t21?,22-,23?,24?,25?/m0/s1
• InChIKey: LOSOISKFZQCQBO-UPYHTJOQSA-N
• XLogP: 3.27
• TPSA: 121.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.67
LogP ≤ 5	3.27
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 1-[(2S)-6-amino-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]hexanoyl]-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrole-2-carboxylic acid?

The IUPAC name of 1-[(2S)-6-amino-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]hexanoyl]-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrole-2-carboxylic acid (CID 67884831) is 1-[(2S)-6-amino-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]hexanoyl]-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrole-2-carboxylic acid.

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

The canonical SMILES for 1-[(2S)-6-amino-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]hexanoyl]-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrole-2-carboxylic acid is CCOC(=O)C(CCc1ccccc1)N[C@@H](CCCCN)C(=O)N1C(C(=O)O)CC2CCCCCC21.

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

The InChIKey is LOSOISKFZQCQBO-UPYHTJOQSA-N. The full InChI is InChI=1S/C28H43N3O5/c1-2-36-28(35)23(17-16-20-11-5-3-6-12-20)30-22(14-9-10-18-29)26(32)31-24-15-8-4-7-13-21(24)19-25(31)27(33)34/h3,5-6,11-12,21-25,30H,2,4,7-10,13-19,29H2,1H3,(H,33,34)/t21?,22-,23?,24?,25?/m0/s1.

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

1-[(2S)-6-amino-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]hexanoyl]-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrole-2-carboxylic acid has a molecular weight of 501.67 g/mol, XLogP of 3.27, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-6-amino-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]hexanoyl]-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrole-2-carboxylic acid is sourced from PubChem (CID 67884831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).