2-[[1-[2-(4-nitrooxybutoxycarbonyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid

C25H35N3O8 — CID 58862189

About 2-[[1-[2-(4-nitrooxybutoxycarbonyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid

2-[[1-[2-(4-nitrooxybutoxycarbonyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid (PubChem CID 58862189) has the molecular formula C25H35N3O8 and a molecular weight of 505.57 g/mol. Its IUPAC name is 2-[[1-[2-(4-nitrooxybutoxycarbonyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[1-[2-(4-nitrooxybutoxycarbonyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid
• PubChem CID: 58862189
• Molecular Formula: C25H35N3O8
• Molecular Weight: 505.57 g/mol
• Exact Mass: 505.24
• IUPAC Name: 2-[[1-[2-(4-nitrooxybutoxycarbonyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid
• SMILES: CC(NC(CCc1ccccc1)C(=O)O)C(=O)N1C(C(=O)OCCCCO[N+](=O)[O-])CC2CCCC21
• InChI: InChI=1S/C25H35N3O8/c1-17(26-20(24(30)31)13-12-18-8-3-2-4-9-18)23(29)27-21-11-7-10-19(21)16-22(27)25(32)35-14-5-6-15-36-28(33)34/h2-4,8-9,17,19-22,26H,5-7,10-16H2,1H3,(H,30,31)
• InChIKey: AJACKXQNHXHGHX-UHFFFAOYSA-N
• XLogP: 2.35
• TPSA: 148.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.57
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-(4-nitrooxybutoxycarbonyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid?

The IUPAC name of 2-[[1-[2-(4-nitrooxybutoxycarbonyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid (CID 58862189) is 2-[[1-[2-(4-nitrooxybutoxycarbonyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid.

What is the SMILES notation for 2-[[1-[2-(4-nitrooxybutoxycarbonyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid?

The canonical SMILES for 2-[[1-[2-(4-nitrooxybutoxycarbonyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid is CC(NC(CCc1ccccc1)C(=O)O)C(=O)N1C(C(=O)OCCCCO[N+](=O)[O-])CC2CCCC21.

What is the InChIKey of 2-[[1-[2-(4-nitrooxybutoxycarbonyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid?

The InChIKey is AJACKXQNHXHGHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O8/c1-17(26-20(24(30)31)13-12-18-8-3-2-4-9-18)23(29)27-21-11-7-10-19(21)16-22(27)25(32)35-14-5-6-15-36-28(33)34/h2-4,8-9,17,19-22,26H,5-7,10-16H2,1H3,(H,30,31).

What are the key properties of 2-[[1-[2-(4-nitrooxybutoxycarbonyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid?

2-[[1-[2-(4-nitrooxybutoxycarbonyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid has a molecular weight of 505.57 g/mol, XLogP of 2.35, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[2-(4-nitrooxybutoxycarbonyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid is sourced from PubChem (CID 58862189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).