4-[2-[2-[[(3S)-7-[5-(dithiolan-3-yl)pentanoylamino]-4-oxo-3-[5-(thiolan-2-yl)pentanoylamino]heptanoyl]amino]ethoxy]ethylamino]-4-oxobutanoic acid

C32H54N4O8S3 — CID 158525602

About 4-[2-[2-[[(3S)-7-[5-(dithiolan-3-yl)pentanoylamino]-4-oxo-3-[5-(thiolan-2-yl)pentanoylamino]heptanoyl]amino]ethoxy]ethylamino]-4-oxobutanoic acid

4-[2-[2-[[(3S)-7-[5-(dithiolan-3-yl)pentanoylamino]-4-oxo-3-[5-(thiolan-2-yl)pentanoylamino]heptanoyl]amino]ethoxy]ethylamino]-4-oxobutanoic acid (PubChem CID 158525602) has the molecular formula C32H54N4O8S3 and a molecular weight of 719.00 g/mol. Its IUPAC name is 4-[2-[2-[[(3S)-7-[5-(dithiolan-3-yl)pentanoylamino]-4-oxo-3-[5-(thiolan-2-yl)pentanoylamino]heptanoyl]amino]ethoxy]ethylamino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[2-[2-[[(3S)-7-[5-(dithiolan-3-yl)pentanoylamino]-4-oxo-3-[5-(thiolan-2-yl)pentanoylamino]heptanoyl]amino]ethoxy]ethylamino]-4-oxobutanoic acid
• PubChem CID: 158525602
• Molecular Formula: C32H54N4O8S3
• Molecular Weight: 719.00 g/mol
• Exact Mass: 718.31
• IUPAC Name: 4-[2-[2-[[(3S)-7-[5-(dithiolan-3-yl)pentanoylamino]-4-oxo-3-[5-(thiolan-2-yl)pentanoylamino]heptanoyl]amino]ethoxy]ethylamino]-4-oxobutanoic acid
• SMILES: O=C(O)CCC(=O)NCCOCCNC(=O)C[C@H](NC(=O)CCCCC1CCCS1)C(=O)CCCNC(=O)CCCCC1CCSS1
• InChI: InChI=1S/C32H54N4O8S3/c37-27(10-5-16-33-28(38)11-3-2-8-25-15-22-46-47-25)26(36-30(40)12-4-1-7-24-9-6-21-45-24)23-31(41)35-18-20-44-19-17-34-29(39)13-14-32(42)43/h24-26H,1-23H2,(H,33,38)(H,34,39)(H,35,41)(H,36,40)(H,42,43)/t24?,25?,26-/m0/s1
• InChIKey: HMTBMZHDEWCXAW-WNMGUVTHSA-N
• XLogP: 3.61
• TPSA: 180.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 27
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	719.00
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[[(3S)-7-[5-(dithiolan-3-yl)pentanoylamino]-4-oxo-3-[5-(thiolan-2-yl)pentanoylamino]heptanoyl]amino]ethoxy]ethylamino]-4-oxobutanoic acid?

The IUPAC name of 4-[2-[2-[[(3S)-7-[5-(dithiolan-3-yl)pentanoylamino]-4-oxo-3-[5-(thiolan-2-yl)pentanoylamino]heptanoyl]amino]ethoxy]ethylamino]-4-oxobutanoic acid (CID 158525602) is 4-[2-[2-[[(3S)-7-[5-(dithiolan-3-yl)pentanoylamino]-4-oxo-3-[5-(thiolan-2-yl)pentanoylamino]heptanoyl]amino]ethoxy]ethylamino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[2-[2-[[(3S)-7-[5-(dithiolan-3-yl)pentanoylamino]-4-oxo-3-[5-(thiolan-2-yl)pentanoylamino]heptanoyl]amino]ethoxy]ethylamino]-4-oxobutanoic acid?

The canonical SMILES for 4-[2-[2-[[(3S)-7-[5-(dithiolan-3-yl)pentanoylamino]-4-oxo-3-[5-(thiolan-2-yl)pentanoylamino]heptanoyl]amino]ethoxy]ethylamino]-4-oxobutanoic acid is O=C(O)CCC(=O)NCCOCCNC(=O)C[C@H](NC(=O)CCCCC1CCCS1)C(=O)CCCNC(=O)CCCCC1CCSS1.

What is the InChIKey of 4-[2-[2-[[(3S)-7-[5-(dithiolan-3-yl)pentanoylamino]-4-oxo-3-[5-(thiolan-2-yl)pentanoylamino]heptanoyl]amino]ethoxy]ethylamino]-4-oxobutanoic acid?

The InChIKey is HMTBMZHDEWCXAW-WNMGUVTHSA-N. The full InChI is InChI=1S/C32H54N4O8S3/c37-27(10-5-16-33-28(38)11-3-2-8-25-15-22-46-47-25)26(36-30(40)12-4-1-7-24-9-6-21-45-24)23-31(41)35-18-20-44-19-17-34-29(39)13-14-32(42)43/h24-26H,1-23H2,(H,33,38)(H,34,39)(H,35,41)(H,36,40)(H,42,43)/t24?,25?,26-/m0/s1.

What are the key properties of 4-[2-[2-[[(3S)-7-[5-(dithiolan-3-yl)pentanoylamino]-4-oxo-3-[5-(thiolan-2-yl)pentanoylamino]heptanoyl]amino]ethoxy]ethylamino]-4-oxobutanoic acid?

4-[2-[2-[[(3S)-7-[5-(dithiolan-3-yl)pentanoylamino]-4-oxo-3-[5-(thiolan-2-yl)pentanoylamino]heptanoyl]amino]ethoxy]ethylamino]-4-oxobutanoic acid has a molecular weight of 719.00 g/mol, XLogP of 3.61, 27 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[[(3S)-7-[5-(dithiolan-3-yl)pentanoylamino]-4-oxo-3-[5-(thiolan-2-yl)pentanoylamino]heptanoyl]amino]ethoxy]ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 158525602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).