4-[(2-acetamido-3-methylbutanoyl)amino]-5-[[1-[(1-carboxy-3-oxopropan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid

C24H37F3N4O11 — CID 171324588

About 4-[(2-acetamido-3-methylbutanoyl)amino]-5-[[1-[(1-carboxy-3-oxopropan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid

4-[(2-acetamido-3-methylbutanoyl)amino]-5-[[1-[(1-carboxy-3-oxopropan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 171324588) has the molecular formula C24H37F3N4O11 and a molecular weight of 614.57 g/mol. Its IUPAC name is 4-[(2-acetamido-3-methylbutanoyl)amino]-5-[[1-[(1-carboxy-3-oxopropan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[(2-acetamido-3-methylbutanoyl)amino]-5-[[1-[(1-carboxy-3-oxopropan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 171324588
• Molecular Formula: C24H37F3N4O11
• Molecular Weight: 614.57 g/mol
• Exact Mass: 614.24
• IUPAC Name: 4-[(2-acetamido-3-methylbutanoyl)amino]-5-[[1-[(1-carboxy-3-oxopropan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid
• SMILES: CCC(C)C(NC(=O)C(CCC(=O)O)NC(=O)C(NC(C)=O)C(C)C)C(=O)NC(C=O)CC(=O)O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H36N4O9.C2HF3O2/c1-6-12(4)19(22(35)24-14(10-27)9-17(31)32)26-20(33)15(7-8-16(29)30)25-21(34)18(11(2)3)23-13(5)28;3-2(4,5)1(6)7/h10-12,14-15,18-19H,6-9H2,1-5H3,(H,23,28)(H,24,35)(H,25,34)(H,26,33)(H,29,30)(H,31,32);(H,6,7)
• InChIKey: DMUVMYXFMMONRW-UHFFFAOYSA-N
• XLogP: -0.18
• TPSA: 245.37 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.57
LogP ≤ 5	-0.18
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(2-acetamido-3-methylbutanoyl)amino]-5-[[1-[(1-carboxy-3-oxopropan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-[(2-acetamido-3-methylbutanoyl)amino]-5-[[1-[(1-carboxy-3-oxopropan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid (CID 171324588) is 4-[(2-acetamido-3-methylbutanoyl)amino]-5-[[1-[(1-carboxy-3-oxopropan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-[(2-acetamido-3-methylbutanoyl)amino]-5-[[1-[(1-carboxy-3-oxopropan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-[(2-acetamido-3-methylbutanoyl)amino]-5-[[1-[(1-carboxy-3-oxopropan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid is CCC(C)C(NC(=O)C(CCC(=O)O)NC(=O)C(NC(C)=O)C(C)C)C(=O)NC(C=O)CC(=O)O.O=C(O)C(F)(F)F.

What is the InChIKey of 4-[(2-acetamido-3-methylbutanoyl)amino]-5-[[1-[(1-carboxy-3-oxopropan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is DMUVMYXFMMONRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O9.C2HF3O2/c1-6-12(4)19(22(35)24-14(10-27)9-17(31)32)26-20(33)15(7-8-16(29)30)25-21(34)18(11(2)3)23-13(5)28;3-2(4,5)1(6)7/h10-12,14-15,18-19H,6-9H2,1-5H3,(H,23,28)(H,24,35)(H,25,34)(H,26,33)(H,29,30)(H,31,32);(H,6,7).

What are the key properties of 4-[(2-acetamido-3-methylbutanoyl)amino]-5-[[1-[(1-carboxy-3-oxopropan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid?

4-[(2-acetamido-3-methylbutanoyl)amino]-5-[[1-[(1-carboxy-3-oxopropan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 614.57 g/mol, XLogP of -0.18, 16 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-acetamido-3-methylbutanoyl)amino]-5-[[1-[(1-carboxy-3-oxopropan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171324588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).