4-[(1-acetylpyrrolidine-2-carbonyl)amino]-5-[[5-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]-4-carboxybutanoyl]amino]-6-oxoheptyl]amino]-5-oxopentanoic acid

C31H48N6O11 — CID 139482149

About 4-[(1-acetylpyrrolidine-2-carbonyl)amino]-5-[[5-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]-4-carboxybutanoyl]amino]-6-oxoheptyl]amino]-5-oxopentanoic acid

4-[(1-acetylpyrrolidine-2-carbonyl)amino]-5-[[5-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]-4-carboxybutanoyl]amino]-6-oxoheptyl]amino]-5-oxopentanoic acid (PubChem CID 139482149) has the molecular formula C31H48N6O11 and a molecular weight of 680.76 g/mol. Its IUPAC name is 4-[(1-acetylpyrrolidine-2-carbonyl)amino]-5-[[5-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]-4-carboxybutanoyl]amino]-6-oxoheptyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[(1-acetylpyrrolidine-2-carbonyl)amino]-5-[[5-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]-4-carboxybutanoyl]amino]-6-oxoheptyl]amino]-5-oxopentanoic acid
• PubChem CID: 139482149
• Molecular Formula: C31H48N6O11
• Molecular Weight: 680.76 g/mol
• Exact Mass: 680.34
• IUPAC Name: 4-[(1-acetylpyrrolidine-2-carbonyl)amino]-5-[[5-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]-4-carboxybutanoyl]amino]-6-oxoheptyl]amino]-5-oxopentanoic acid
• SMILES: CC(=O)C(CCCCNC(=O)C(CCC(=O)O)NC(=O)C1CCCN1C(C)=O)NC(=O)C(CCC(=O)O)NC(=O)C1CCCN1C(C)=O
• InChI: InChI=1S/C31H48N6O11/c1-18(38)21(33-29(46)23(12-14-27(43)44)35-31(48)25-10-7-17-37(25)20(3)40)8-4-5-15-32-28(45)22(11-13-26(41)42)34-30(47)24-9-6-16-36(24)19(2)39/h21-25H,4-17H2,1-3H3,(H,32,45)(H,33,46)(H,34,47)(H,35,48)(H,41,42)(H,43,44)
• InChIKey: DYDQPMPTYLCRSF-UHFFFAOYSA-N
• XLogP: -0.93
• TPSA: 248.69 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.76
LogP ≤ 5	-0.93
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(1-acetylpyrrolidine-2-carbonyl)amino]-5-[[5-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]-4-carboxybutanoyl]amino]-6-oxoheptyl]amino]-5-oxopentanoic acid?

The IUPAC name of 4-[(1-acetylpyrrolidine-2-carbonyl)amino]-5-[[5-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]-4-carboxybutanoyl]amino]-6-oxoheptyl]amino]-5-oxopentanoic acid (CID 139482149) is 4-[(1-acetylpyrrolidine-2-carbonyl)amino]-5-[[5-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]-4-carboxybutanoyl]amino]-6-oxoheptyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 4-[(1-acetylpyrrolidine-2-carbonyl)amino]-5-[[5-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]-4-carboxybutanoyl]amino]-6-oxoheptyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 4-[(1-acetylpyrrolidine-2-carbonyl)amino]-5-[[5-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]-4-carboxybutanoyl]amino]-6-oxoheptyl]amino]-5-oxopentanoic acid is CC(=O)C(CCCCNC(=O)C(CCC(=O)O)NC(=O)C1CCCN1C(C)=O)NC(=O)C(CCC(=O)O)NC(=O)C1CCCN1C(C)=O.

What is the InChIKey of 4-[(1-acetylpyrrolidine-2-carbonyl)amino]-5-[[5-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]-4-carboxybutanoyl]amino]-6-oxoheptyl]amino]-5-oxopentanoic acid?

The InChIKey is DYDQPMPTYLCRSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48N6O11/c1-18(38)21(33-29(46)23(12-14-27(43)44)35-31(48)25-10-7-17-37(25)20(3)40)8-4-5-15-32-28(45)22(11-13-26(41)42)34-30(47)24-9-6-16-36(24)19(2)39/h21-25H,4-17H2,1-3H3,(H,32,45)(H,33,46)(H,34,47)(H,35,48)(H,41,42)(H,43,44).

What are the key properties of 4-[(1-acetylpyrrolidine-2-carbonyl)amino]-5-[[5-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]-4-carboxybutanoyl]amino]-6-oxoheptyl]amino]-5-oxopentanoic acid?

4-[(1-acetylpyrrolidine-2-carbonyl)amino]-5-[[5-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]-4-carboxybutanoyl]amino]-6-oxoheptyl]amino]-5-oxopentanoic acid has a molecular weight of 680.76 g/mol, XLogP of -0.93, 19 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1-acetylpyrrolidine-2-carbonyl)amino]-5-[[5-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]-4-carboxybutanoyl]amino]-6-oxoheptyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 139482149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).