1-[2-[[1-[2-[2-(dihydroxyamino)oxyethoxy]ethoxy]-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid

C25H37N3O9 — CID 70339633

About 1-[2-[[1-[2-[2-(dihydroxyamino)oxyethoxy]ethoxy]-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid

1-[2-[[1-[2-[2-(dihydroxyamino)oxyethoxy]ethoxy]-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid (PubChem CID 70339633) has the molecular formula C25H37N3O9 and a molecular weight of 523.58 g/mol. Its IUPAC name is 1-[2-[[1-[2-[2-(dihydroxyamino)oxyethoxy]ethoxy]-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[[1-[2-[2-(dihydroxyamino)oxyethoxy]ethoxy]-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
• PubChem CID: 70339633
• Molecular Formula: C25H37N3O9
• Molecular Weight: 523.58 g/mol
• Exact Mass: 523.25
• IUPAC Name: 1-[2-[[1-[2-[2-(dihydroxyamino)oxyethoxy]ethoxy]-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
• SMILES: CC(NC(CCc1ccccc1)C(=O)OCCOCCON(O)O)C(=O)N1C(C(=O)O)CC2CCCC21
• InChI: InChI=1S/C25H37N3O9/c1-17(23(29)27-21-9-5-8-19(21)16-22(27)24(30)31)26-20(11-10-18-6-3-2-4-7-18)25(32)36-14-12-35-13-15-37-28(33)34/h2-4,6-7,17,19-22,26,33-34H,5,8-16H2,1H3,(H,30,31)
• InChIKey: KRETVHKSXOPOQC-UHFFFAOYSA-N
• XLogP: 1.39
• TPSA: 158.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.58
LogP ≤ 5	1.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[1-[2-[2-(dihydroxyamino)oxyethoxy]ethoxy]-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid?

The IUPAC name of 1-[2-[[1-[2-[2-(dihydroxyamino)oxyethoxy]ethoxy]-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid (CID 70339633) is 1-[2-[[1-[2-[2-(dihydroxyamino)oxyethoxy]ethoxy]-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid.

What is the SMILES notation for 1-[2-[[1-[2-[2-(dihydroxyamino)oxyethoxy]ethoxy]-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid?

The canonical SMILES for 1-[2-[[1-[2-[2-(dihydroxyamino)oxyethoxy]ethoxy]-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid is CC(NC(CCc1ccccc1)C(=O)OCCOCCON(O)O)C(=O)N1C(C(=O)O)CC2CCCC21.

What is the InChIKey of 1-[2-[[1-[2-[2-(dihydroxyamino)oxyethoxy]ethoxy]-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid?

The InChIKey is KRETVHKSXOPOQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O9/c1-17(23(29)27-21-9-5-8-19(21)16-22(27)24(30)31)26-20(11-10-18-6-3-2-4-7-18)25(32)36-14-12-35-13-15-37-28(33)34/h2-4,6-7,17,19-22,26,33-34H,5,8-16H2,1H3,(H,30,31).

What are the key properties of 1-[2-[[1-[2-[2-(dihydroxyamino)oxyethoxy]ethoxy]-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid?

1-[2-[[1-[2-[2-(dihydroxyamino)oxyethoxy]ethoxy]-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid has a molecular weight of 523.58 g/mol, XLogP of 1.39, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[1-[2-[2-(dihydroxyamino)oxyethoxy]ethoxy]-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid is sourced from PubChem (CID 70339633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).