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

C29H38ClF3N4O11 — CID 171324615

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

4-[(2-acetamido-3-phenylpropanoyl)amino]-5-[[1-[(1-carboxy-4-chloro-3-oxobutan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 171324615) has the molecular formula C29H38ClF3N4O11 and a molecular weight of 711.09 g/mol. Its IUPAC name is 4-[(2-acetamido-3-phenylpropanoyl)amino]-5-[[1-[(1-carboxy-4-chloro-3-oxobutan-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-phenylpropanoyl)amino]-5-[[1-[(1-carboxy-4-chloro-3-oxobutan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 171324615
• Molecular Formula: C29H38ClF3N4O11
• Molecular Weight: 711.09 g/mol
• Exact Mass: 710.22
• IUPAC Name: 4-[(2-acetamido-3-phenylpropanoyl)amino]-5-[[1-[(1-carboxy-4-chloro-3-oxobutan-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(Cc1ccccc1)NC(C)=O)C(=O)NC(CC(=O)O)C(=O)CCl.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H37ClN4O9.C2HF3O2/c1-4-15(2)24(27(41)31-19(13-23(37)38)21(34)14-28)32-25(39)18(10-11-22(35)36)30-26(40)20(29-16(3)33)12-17-8-6-5-7-9-17;3-2(4,5)1(6)7/h5-9,15,18-20,24H,4,10-14H2,1-3H3,(H,29,33)(H,30,40)(H,31,41)(H,32,39)(H,35,36)(H,37,38);(H,6,7)
• InChIKey: NKRUXIRMUDZVMZ-UHFFFAOYSA-N
• XLogP: 1.01
• TPSA: 245.37 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.09
LogP ≤ 5	1.01
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(2-acetamido-3-phenylpropanoyl)amino]-5-[[1-[(1-carboxy-4-chloro-3-oxobutan-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-phenylpropanoyl)amino]-5-[[1-[(1-carboxy-4-chloro-3-oxobutan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid (CID 171324615) is 4-[(2-acetamido-3-phenylpropanoyl)amino]-5-[[1-[(1-carboxy-4-chloro-3-oxobutan-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-phenylpropanoyl)amino]-5-[[1-[(1-carboxy-4-chloro-3-oxobutan-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-phenylpropanoyl)amino]-5-[[1-[(1-carboxy-4-chloro-3-oxobutan-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(Cc1ccccc1)NC(C)=O)C(=O)NC(CC(=O)O)C(=O)CCl.O=C(O)C(F)(F)F.

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

The InChIKey is NKRUXIRMUDZVMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37ClN4O9.C2HF3O2/c1-4-15(2)24(27(41)31-19(13-23(37)38)21(34)14-28)32-25(39)18(10-11-22(35)36)30-26(40)20(29-16(3)33)12-17-8-6-5-7-9-17;3-2(4,5)1(6)7/h5-9,15,18-20,24H,4,10-14H2,1-3H3,(H,29,33)(H,30,40)(H,31,41)(H,32,39)(H,35,36)(H,37,38);(H,6,7).

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

4-[(2-acetamido-3-phenylpropanoyl)amino]-5-[[1-[(1-carboxy-4-chloro-3-oxobutan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 711.09 g/mol, XLogP of 1.01, 18 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-acetamido-3-phenylpropanoyl)amino]-5-[[1-[(1-carboxy-4-chloro-3-oxobutan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171324615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).