8-[3-[4-[3-[[4-[[(1S)-1-carboxy-4-oxobutyl]amino]-4-oxobutanoyl]amino]propoxy]butoxy]propylamino]-8-oxooctanoic acid

C27H47N3O10 — CID 173042573

About 8-[3-[4-[3-[[4-[[(1S)-1-carboxy-4-oxobutyl]amino]-4-oxobutanoyl]amino]propoxy]butoxy]propylamino]-8-oxooctanoic acid

8-[3-[4-[3-[[4-[[(1S)-1-carboxy-4-oxobutyl]amino]-4-oxobutanoyl]amino]propoxy]butoxy]propylamino]-8-oxooctanoic acid (PubChem CID 173042573) has the molecular formula C27H47N3O10 and a molecular weight of 573.68 g/mol. Its IUPAC name is 8-[3-[4-[3-[[4-[[(1S)-1-carboxy-4-oxobutyl]amino]-4-oxobutanoyl]amino]propoxy]butoxy]propylamino]-8-oxooctanoic acid.

Molecular Properties

• Compound Name: 8-[3-[4-[3-[[4-[[(1S)-1-carboxy-4-oxobutyl]amino]-4-oxobutanoyl]amino]propoxy]butoxy]propylamino]-8-oxooctanoic acid
• PubChem CID: 173042573
• Molecular Formula: C27H47N3O10
• Molecular Weight: 573.68 g/mol
• Exact Mass: 573.33
• IUPAC Name: 8-[3-[4-[3-[[4-[[(1S)-1-carboxy-4-oxobutyl]amino]-4-oxobutanoyl]amino]propoxy]butoxy]propylamino]-8-oxooctanoic acid
• SMILES: O=CCC[C@H](NC(=O)CCC(=O)NCCCOCCCCOCCCNC(=O)CCCCCCC(=O)O)C(=O)O
• InChI: InChI=1S/C27H47N3O10/c31-17-7-10-22(27(37)38)30-25(34)14-13-24(33)29-16-9-21-40-19-6-5-18-39-20-8-15-28-23(32)11-3-1-2-4-12-26(35)36/h17,22H,1-16,18-21H2,(H,28,32)(H,29,33)(H,30,34)(H,35,36)(H,37,38)/t22-/m0/s1
• InChIKey: LWWLYMCRPPKSAF-QFIPXVFZSA-N
• XLogP: 1.57
• TPSA: 197.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 28
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.68
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[3-[4-[3-[[4-[[(1S)-1-carboxy-4-oxobutyl]amino]-4-oxobutanoyl]amino]propoxy]butoxy]propylamino]-8-oxooctanoic acid?

The IUPAC name of 8-[3-[4-[3-[[4-[[(1S)-1-carboxy-4-oxobutyl]amino]-4-oxobutanoyl]amino]propoxy]butoxy]propylamino]-8-oxooctanoic acid (CID 173042573) is 8-[3-[4-[3-[[4-[[(1S)-1-carboxy-4-oxobutyl]amino]-4-oxobutanoyl]amino]propoxy]butoxy]propylamino]-8-oxooctanoic acid.

What is the SMILES notation for 8-[3-[4-[3-[[4-[[(1S)-1-carboxy-4-oxobutyl]amino]-4-oxobutanoyl]amino]propoxy]butoxy]propylamino]-8-oxooctanoic acid?

The canonical SMILES for 8-[3-[4-[3-[[4-[[(1S)-1-carboxy-4-oxobutyl]amino]-4-oxobutanoyl]amino]propoxy]butoxy]propylamino]-8-oxooctanoic acid is O=CCC[C@H](NC(=O)CCC(=O)NCCCOCCCCOCCCNC(=O)CCCCCCC(=O)O)C(=O)O.

What is the InChIKey of 8-[3-[4-[3-[[4-[[(1S)-1-carboxy-4-oxobutyl]amino]-4-oxobutanoyl]amino]propoxy]butoxy]propylamino]-8-oxooctanoic acid?

The InChIKey is LWWLYMCRPPKSAF-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H47N3O10/c31-17-7-10-22(27(37)38)30-25(34)14-13-24(33)29-16-9-21-40-19-6-5-18-39-20-8-15-28-23(32)11-3-1-2-4-12-26(35)36/h17,22H,1-16,18-21H2,(H,28,32)(H,29,33)(H,30,34)(H,35,36)(H,37,38)/t22-/m0/s1.

What are the key properties of 8-[3-[4-[3-[[4-[[(1S)-1-carboxy-4-oxobutyl]amino]-4-oxobutanoyl]amino]propoxy]butoxy]propylamino]-8-oxooctanoic acid?

8-[3-[4-[3-[[4-[[(1S)-1-carboxy-4-oxobutyl]amino]-4-oxobutanoyl]amino]propoxy]butoxy]propylamino]-8-oxooctanoic acid has a molecular weight of 573.68 g/mol, XLogP of 1.57, 28 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-[4-[3-[[4-[[(1S)-1-carboxy-4-oxobutyl]amino]-4-oxobutanoyl]amino]propoxy]butoxy]propylamino]-8-oxooctanoic acid is sourced from PubChem (CID 173042573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).