[5-[[5-[5-(dithiolan-3-yl)pentanoylamino]-4-oxopentanoyl]amino]-4-oxopentyl] (4-nitrophenyl) carbonate

C25H33N3O9S2 — CID 160959942

About [5-[[5-[5-(dithiolan-3-yl)pentanoylamino]-4-oxopentanoyl]amino]-4-oxopentyl] (4-nitrophenyl) carbonate

[5-[[5-[5-(dithiolan-3-yl)pentanoylamino]-4-oxopentanoyl]amino]-4-oxopentyl] (4-nitrophenyl) carbonate (PubChem CID 160959942) has the molecular formula C25H33N3O9S2 and a molecular weight of 583.69 g/mol. Its IUPAC name is [5-[[5-[5-(dithiolan-3-yl)pentanoylamino]-4-oxopentanoyl]amino]-4-oxopentyl] (4-nitrophenyl) carbonate.

Molecular Properties

• Compound Name: [5-[[5-[5-(dithiolan-3-yl)pentanoylamino]-4-oxopentanoyl]amino]-4-oxopentyl] (4-nitrophenyl) carbonate
• PubChem CID: 160959942
• Molecular Formula: C25H33N3O9S2
• Molecular Weight: 583.69 g/mol
• Exact Mass: 583.17
• IUPAC Name: [5-[[5-[5-(dithiolan-3-yl)pentanoylamino]-4-oxopentanoyl]amino]-4-oxopentyl] (4-nitrophenyl) carbonate
• SMILES: O=C(CCC(=O)NCC(=O)CCCOC(=O)Oc1ccc([N+](=O)[O-])cc1)CNC(=O)CCCCC1CCSS1
• InChI: InChI=1S/C25H33N3O9S2/c29-19(4-3-14-36-25(33)37-21-10-7-18(8-11-21)28(34)35)16-27-24(32)12-9-20(30)17-26-23(31)6-2-1-5-22-13-15-38-39-22/h7-8,10-11,22H,1-6,9,12-17H2,(H,26,31)(H,27,32)
• InChIKey: UUIWLBYIUSBIKQ-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 171.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.69
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[[5-[5-(dithiolan-3-yl)pentanoylamino]-4-oxopentanoyl]amino]-4-oxopentyl] (4-nitrophenyl) carbonate?

The IUPAC name of [5-[[5-[5-(dithiolan-3-yl)pentanoylamino]-4-oxopentanoyl]amino]-4-oxopentyl] (4-nitrophenyl) carbonate (CID 160959942) is [5-[[5-[5-(dithiolan-3-yl)pentanoylamino]-4-oxopentanoyl]amino]-4-oxopentyl] (4-nitrophenyl) carbonate.

What is the SMILES notation for [5-[[5-[5-(dithiolan-3-yl)pentanoylamino]-4-oxopentanoyl]amino]-4-oxopentyl] (4-nitrophenyl) carbonate?

The canonical SMILES for [5-[[5-[5-(dithiolan-3-yl)pentanoylamino]-4-oxopentanoyl]amino]-4-oxopentyl] (4-nitrophenyl) carbonate is O=C(CCC(=O)NCC(=O)CCCOC(=O)Oc1ccc([N+](=O)[O-])cc1)CNC(=O)CCCCC1CCSS1.

What is the InChIKey of [5-[[5-[5-(dithiolan-3-yl)pentanoylamino]-4-oxopentanoyl]amino]-4-oxopentyl] (4-nitrophenyl) carbonate?

The InChIKey is UUIWLBYIUSBIKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O9S2/c29-19(4-3-14-36-25(33)37-21-10-7-18(8-11-21)28(34)35)16-27-24(32)12-9-20(30)17-26-23(31)6-2-1-5-22-13-15-38-39-22/h7-8,10-11,22H,1-6,9,12-17H2,(H,26,31)(H,27,32).

What are the key properties of [5-[[5-[5-(dithiolan-3-yl)pentanoylamino]-4-oxopentanoyl]amino]-4-oxopentyl] (4-nitrophenyl) carbonate?

[5-[[5-[5-(dithiolan-3-yl)pentanoylamino]-4-oxopentanoyl]amino]-4-oxopentyl] (4-nitrophenyl) carbonate has a molecular weight of 583.69 g/mol, XLogP of 3.76, 18 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[5-[5-(dithiolan-3-yl)pentanoylamino]-4-oxopentanoyl]amino]-4-oxopentyl] (4-nitrophenyl) carbonate is sourced from PubChem (CID 160959942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).