4-[3-[2-[2-[3-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]-5-methoxy-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoic acid

C27H46N4O11 — CID 139473492

About 4-[3-[2-[2-[3-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]-5-methoxy-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoic acid

4-[3-[2-[2-[3-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]-5-methoxy-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoic acid (PubChem CID 139473492) has the molecular formula C27H46N4O11 and a molecular weight of 602.68 g/mol. Its IUPAC name is 4-[3-[2-[2-[3-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]-5-methoxy-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[3-[2-[2-[3-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]-5-methoxy-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoic acid
• PubChem CID: 139473492
• Molecular Formula: C27H46N4O11
• Molecular Weight: 602.68 g/mol
• Exact Mass: 602.32
• IUPAC Name: 4-[3-[2-[2-[3-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]-5-methoxy-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoic acid
• SMILES: COC(=O)CCC(NC(=O)C1CCCN1C(C)=O)C(=O)NCCCOCCOCCOCCCNC(=O)CCC(=O)O
• InChI: InChI=1S/C27H46N4O11/c1-20(32)31-13-3-6-22(31)27(38)30-21(7-10-25(36)39-2)26(37)29-12-5-15-41-17-19-42-18-16-40-14-4-11-28-23(33)8-9-24(34)35/h21-22H,3-19H2,1-2H3,(H,28,33)(H,29,37)(H,30,38)(H,34,35)
• InChIKey: FLBQCSNVSJJHLD-UHFFFAOYSA-N
• XLogP: -0.64
• TPSA: 198.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.68
LogP ≤ 5	-0.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[2-[3-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]-5-methoxy-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoic acid?

The IUPAC name of 4-[3-[2-[2-[3-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]-5-methoxy-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoic acid (CID 139473492) is 4-[3-[2-[2-[3-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]-5-methoxy-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[3-[2-[2-[3-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]-5-methoxy-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoic acid?

The canonical SMILES for 4-[3-[2-[2-[3-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]-5-methoxy-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoic acid is COC(=O)CCC(NC(=O)C1CCCN1C(C)=O)C(=O)NCCCOCCOCCOCCCNC(=O)CCC(=O)O.

What is the InChIKey of 4-[3-[2-[2-[3-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]-5-methoxy-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoic acid?

The InChIKey is FLBQCSNVSJJHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46N4O11/c1-20(32)31-13-3-6-22(31)27(38)30-21(7-10-25(36)39-2)26(37)29-12-5-15-41-17-19-42-18-16-40-14-4-11-28-23(33)8-9-24(34)35/h21-22H,3-19H2,1-2H3,(H,28,33)(H,29,37)(H,30,38)(H,34,35).

What are the key properties of 4-[3-[2-[2-[3-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]-5-methoxy-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoic acid?

4-[3-[2-[2-[3-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]-5-methoxy-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoic acid has a molecular weight of 602.68 g/mol, XLogP of -0.64, 23 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[2-[2-[3-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]-5-methoxy-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoic acid is sourced from PubChem (CID 139473492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).