4-oxo-3-[[6-[[4-(quinoxalin-2-ylamino)benzoyl]amino]-2-thiophen-2-ylhexanoyl]amino]pentanoic acid

C30H31N5O5S — CID 21158768

About 4-oxo-3-[[6-[[4-(quinoxalin-2-ylamino)benzoyl]amino]-2-thiophen-2-ylhexanoyl]amino]pentanoic acid

4-oxo-3-[[6-[[4-(quinoxalin-2-ylamino)benzoyl]amino]-2-thiophen-2-ylhexanoyl]amino]pentanoic acid (PubChem CID 21158768) has the molecular formula C30H31N5O5S and a molecular weight of 573.68 g/mol. Its IUPAC name is 4-oxo-3-[[6-[[4-(quinoxalin-2-ylamino)benzoyl]amino]-2-thiophen-2-ylhexanoyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: 4-oxo-3-[[6-[[4-(quinoxalin-2-ylamino)benzoyl]amino]-2-thiophen-2-ylhexanoyl]amino]pentanoic acid
• PubChem CID: 21158768
• Molecular Formula: C30H31N5O5S
• Molecular Weight: 573.68 g/mol
• Exact Mass: 573.20
• IUPAC Name: 4-oxo-3-[[6-[[4-(quinoxalin-2-ylamino)benzoyl]amino]-2-thiophen-2-ylhexanoyl]amino]pentanoic acid
• SMILES: CC(=O)C(CC(=O)O)NC(=O)C(CCCCNC(=O)c1ccc(Nc2cnc3ccccc3n2)cc1)c1cccs1
• InChI: InChI=1S/C30H31N5O5S/c1-19(36)25(17-28(37)38)35-30(40)22(26-10-6-16-41-26)7-4-5-15-31-29(39)20-11-13-21(14-12-20)33-27-18-32-23-8-2-3-9-24(23)34-27/h2-3,6,8-14,16,18,22,25H,4-5,7,15,17H2,1H3,(H,31,39)(H,33,34)(H,35,40)(H,37,38)
• InChIKey: FDQYFIJPZTYCIY-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 150.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.68
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-oxo-3-[[6-[[4-(quinoxalin-2-ylamino)benzoyl]amino]-2-thiophen-2-ylhexanoyl]amino]pentanoic acid?

The IUPAC name of 4-oxo-3-[[6-[[4-(quinoxalin-2-ylamino)benzoyl]amino]-2-thiophen-2-ylhexanoyl]amino]pentanoic acid (CID 21158768) is 4-oxo-3-[[6-[[4-(quinoxalin-2-ylamino)benzoyl]amino]-2-thiophen-2-ylhexanoyl]amino]pentanoic acid.

What is the SMILES notation for 4-oxo-3-[[6-[[4-(quinoxalin-2-ylamino)benzoyl]amino]-2-thiophen-2-ylhexanoyl]amino]pentanoic acid?

The canonical SMILES for 4-oxo-3-[[6-[[4-(quinoxalin-2-ylamino)benzoyl]amino]-2-thiophen-2-ylhexanoyl]amino]pentanoic acid is CC(=O)C(CC(=O)O)NC(=O)C(CCCCNC(=O)c1ccc(Nc2cnc3ccccc3n2)cc1)c1cccs1.

What is the InChIKey of 4-oxo-3-[[6-[[4-(quinoxalin-2-ylamino)benzoyl]amino]-2-thiophen-2-ylhexanoyl]amino]pentanoic acid?

The InChIKey is FDQYFIJPZTYCIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O5S/c1-19(36)25(17-28(37)38)35-30(40)22(26-10-6-16-41-26)7-4-5-15-31-29(39)20-11-13-21(14-12-20)33-27-18-32-23-8-2-3-9-24(23)34-27/h2-3,6,8-14,16,18,22,25H,4-5,7,15,17H2,1H3,(H,31,39)(H,33,34)(H,35,40)(H,37,38).

What are the key properties of 4-oxo-3-[[6-[[4-(quinoxalin-2-ylamino)benzoyl]amino]-2-thiophen-2-ylhexanoyl]amino]pentanoic acid?

4-oxo-3-[[6-[[4-(quinoxalin-2-ylamino)benzoyl]amino]-2-thiophen-2-ylhexanoyl]amino]pentanoic acid has a molecular weight of 573.68 g/mol, XLogP of 4.67, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-oxo-3-[[6-[[4-(quinoxalin-2-ylamino)benzoyl]amino]-2-thiophen-2-ylhexanoyl]amino]pentanoic acid is sourced from PubChem (CID 21158768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).