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

C27H48N4O10 — CID 152763426

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

8-[3-[4-[3-[[4-[[(1S)-4-amino-1-carboxy-4-oxobutyl]amino]-4-oxobutanoyl]amino]propoxy]butoxy]propylamino]-8-oxooctanoic acid (PubChem CID 152763426) has the molecular formula C27H48N4O10 and a molecular weight of 588.70 g/mol. Its IUPAC name is 8-[3-[4-[3-[[4-[[(1S)-4-amino-1-carboxy-4-oxobutyl]amino]-4-oxobutanoyl]amino]propoxy]butoxy]propylamino]-8-oxooctanoic acid.

Molecular Properties

• Compound Name: 8-[3-[4-[3-[[4-[[(1S)-4-amino-1-carboxy-4-oxobutyl]amino]-4-oxobutanoyl]amino]propoxy]butoxy]propylamino]-8-oxooctanoic acid
• PubChem CID: 152763426
• Molecular Formula: C27H48N4O10
• Molecular Weight: 588.70 g/mol
• Exact Mass: 588.34
• IUPAC Name: 8-[3-[4-[3-[[4-[[(1S)-4-amino-1-carboxy-4-oxobutyl]amino]-4-oxobutanoyl]amino]propoxy]butoxy]propylamino]-8-oxooctanoic acid
• SMILES: NC(=O)CC[C@H](NC(=O)CCC(=O)NCCCOCCCCOCCCNC(=O)CCCCCCC(=O)O)C(=O)O
• InChI: InChI=1S/C27H48N4O10/c28-22(32)12-11-21(27(38)39)31-25(35)14-13-24(34)30-16-8-20-41-18-6-5-17-40-19-7-15-29-23(33)9-3-1-2-4-10-26(36)37/h21H,1-20H2,(H2,28,32)(H,29,33)(H,30,34)(H,31,35)(H,36,37)(H,38,39)/t21-/m0/s1
• InChIKey: MJYZBLWNVDLUJA-NRFANRHFSA-N
• XLogP: 0.85
• TPSA: 223.45 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 28
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.70
LogP ≤ 5	0.85
H-Bond Donors ≤ 5	6
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 8-[3-[4-[3-[[4-[[(1S)-4-amino-1-carboxy-4-oxobutyl]amino]-4-oxobutanoyl]amino]propoxy]butoxy]propylamino]-8-oxooctanoic acid?

The IUPAC name of 8-[3-[4-[3-[[4-[[(1S)-4-amino-1-carboxy-4-oxobutyl]amino]-4-oxobutanoyl]amino]propoxy]butoxy]propylamino]-8-oxooctanoic acid (CID 152763426) is 8-[3-[4-[3-[[4-[[(1S)-4-amino-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)-4-amino-1-carboxy-4-oxobutyl]amino]-4-oxobutanoyl]amino]propoxy]butoxy]propylamino]-8-oxooctanoic acid?

The canonical SMILES for 8-[3-[4-[3-[[4-[[(1S)-4-amino-1-carboxy-4-oxobutyl]amino]-4-oxobutanoyl]amino]propoxy]butoxy]propylamino]-8-oxooctanoic acid is NC(=O)CC[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)-4-amino-1-carboxy-4-oxobutyl]amino]-4-oxobutanoyl]amino]propoxy]butoxy]propylamino]-8-oxooctanoic acid?

The InChIKey is MJYZBLWNVDLUJA-NRFANRHFSA-N. The full InChI is InChI=1S/C27H48N4O10/c28-22(32)12-11-21(27(38)39)31-25(35)14-13-24(34)30-16-8-20-41-18-6-5-17-40-19-7-15-29-23(33)9-3-1-2-4-10-26(36)37/h21H,1-20H2,(H2,28,32)(H,29,33)(H,30,34)(H,31,35)(H,36,37)(H,38,39)/t21-/m0/s1.

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

8-[3-[4-[3-[[4-[[(1S)-4-amino-1-carboxy-4-oxobutyl]amino]-4-oxobutanoyl]amino]propoxy]butoxy]propylamino]-8-oxooctanoic acid has a molecular weight of 588.70 g/mol, XLogP of 0.85, 28 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-[4-[3-[[4-[[(1S)-4-amino-1-carboxy-4-oxobutyl]amino]-4-oxobutanoyl]amino]propoxy]butoxy]propylamino]-8-oxooctanoic acid is sourced from PubChem (CID 152763426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).