1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-6-(4-nitrooxybutoxycarbonylamino)hexanoyl]pyrrolidine-2-carboxylic acid

C28H42N4O10 — CID 58862195

About 1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-6-(4-nitrooxybutoxycarbonylamino)hexanoyl]pyrrolidine-2-carboxylic acid

1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-6-(4-nitrooxybutoxycarbonylamino)hexanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 58862195) has the molecular formula C28H42N4O10 and a molecular weight of 594.66 g/mol. Its IUPAC name is 1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-6-(4-nitrooxybutoxycarbonylamino)hexanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-6-(4-nitrooxybutoxycarbonylamino)hexanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 58862195
• Molecular Formula: C28H42N4O10
• Molecular Weight: 594.66 g/mol
• Exact Mass: 594.29
• IUPAC Name: 1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-6-(4-nitrooxybutoxycarbonylamino)hexanoyl]pyrrolidine-2-carboxylic acid
• SMILES: CCOC(=O)C(CCc1ccccc1)NC(CCCCNC(=O)OCCCCO[N+](=O)[O-])C(=O)N1CCCC1C(=O)O
• InChI: InChI=1S/C28H42N4O10/c1-2-40-27(36)23(16-15-21-11-4-3-5-12-21)30-22(25(33)31-18-10-14-24(31)26(34)35)13-6-7-17-29-28(37)41-19-8-9-20-42-32(38)39/h3-5,11-12,22-24,30H,2,6-10,13-20H2,1H3,(H,29,37)(H,34,35)
• InChIKey: KUCNPMJXUSSUBE-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 186.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.66
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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 1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-6-(4-nitrooxybutoxycarbonylamino)hexanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-6-(4-nitrooxybutoxycarbonylamino)hexanoyl]pyrrolidine-2-carboxylic acid (CID 58862195) is 1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-6-(4-nitrooxybutoxycarbonylamino)hexanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-6-(4-nitrooxybutoxycarbonylamino)hexanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for 1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-6-(4-nitrooxybutoxycarbonylamino)hexanoyl]pyrrolidine-2-carboxylic acid is CCOC(=O)C(CCc1ccccc1)NC(CCCCNC(=O)OCCCCO[N+](=O)[O-])C(=O)N1CCCC1C(=O)O.

What is the InChIKey of 1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-6-(4-nitrooxybutoxycarbonylamino)hexanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is KUCNPMJXUSSUBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N4O10/c1-2-40-27(36)23(16-15-21-11-4-3-5-12-21)30-22(25(33)31-18-10-14-24(31)26(34)35)13-6-7-17-29-28(37)41-19-8-9-20-42-32(38)39/h3-5,11-12,22-24,30H,2,6-10,13-20H2,1H3,(H,29,37)(H,34,35).

What are the key properties of 1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-6-(4-nitrooxybutoxycarbonylamino)hexanoyl]pyrrolidine-2-carboxylic acid?

1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-6-(4-nitrooxybutoxycarbonylamino)hexanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 594.66 g/mol, XLogP of 2.47, 20 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-6-(4-nitrooxybutoxycarbonylamino)hexanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 58862195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).