(2S)-2-amino-4-[[[(2R,3S)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)-6-phenylhex-5-enoyl]amino]-(2-methylpropyl)amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid

C27H39F3N4O8 — CID 173232992

About (2S)-2-amino-4-[[[(2R,3S)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)-6-phenylhex-5-enoyl]amino]-(2-methylpropyl)amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid

(2S)-2-amino-4-[[[(2R,3S)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)-6-phenylhex-5-enoyl]amino]-(2-methylpropyl)amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 173232992) has the molecular formula C27H39F3N4O8 and a molecular weight of 604.62 g/mol. Its IUPAC name is (2S)-2-amino-4-[[[(2R,3S)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)-6-phenylhex-5-enoyl]amino]-(2-methylpropyl)amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-4-[[[(2R,3S)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)-6-phenylhex-5-enoyl]amino]-(2-methylpropyl)amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 173232992
• Molecular Formula: C27H39F3N4O8
• Molecular Weight: 604.62 g/mol
• Exact Mass: 604.27
• IUPAC Name: (2S)-2-amino-4-[[[(2R,3S)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)-6-phenylhex-5-enoyl]amino]-(2-methylpropyl)amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
• SMILES: CC(C)C[C@@H](C(=O)NN(CC(C)C)C(=O)C[C@H](N)C(=O)O)[C@H](CC=Cc1ccccc1)C(=O)NO.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H38N4O6.C2HF3O2/c1-16(2)13-20(19(24(32)28-35)12-8-11-18-9-6-5-7-10-18)23(31)27-29(15-17(3)4)22(30)14-21(26)25(33)34;3-2(4,5)1(6)7/h5-11,16-17,19-21,35H,12-15,26H2,1-4H3,(H,27,31)(H,28,32)(H,33,34);(H,6,7)/t19-,20+,21-;/m0./s1
• InChIKey: QHHZYDAIOIIAKV-NFQNBQCWSA-N
• XLogP: 2.82
• TPSA: 199.36 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.62
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[[[(2R,3S)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)-6-phenylhex-5-enoyl]amino]-(2-methylpropyl)amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of (2S)-2-amino-4-[[[(2R,3S)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)-6-phenylhex-5-enoyl]amino]-(2-methylpropyl)amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid (CID 173232992) is (2S)-2-amino-4-[[[(2R,3S)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)-6-phenylhex-5-enoyl]amino]-(2-methylpropyl)amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2S)-2-amino-4-[[[(2R,3S)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)-6-phenylhex-5-enoyl]amino]-(2-methylpropyl)amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2S)-2-amino-4-[[[(2R,3S)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)-6-phenylhex-5-enoyl]amino]-(2-methylpropyl)amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid is CC(C)C[C@@H](C(=O)NN(CC(C)C)C(=O)C[C@H](N)C(=O)O)[C@H](CC=Cc1ccccc1)C(=O)NO.O=C(O)C(F)(F)F.

What is the InChIKey of (2S)-2-amino-4-[[[(2R,3S)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)-6-phenylhex-5-enoyl]amino]-(2-methylpropyl)amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is QHHZYDAIOIIAKV-NFQNBQCWSA-N. The full InChI is InChI=1S/C25H38N4O6.C2HF3O2/c1-16(2)13-20(19(24(32)28-35)12-8-11-18-9-6-5-7-10-18)23(31)27-29(15-17(3)4)22(30)14-21(26)25(33)34;3-2(4,5)1(6)7/h5-11,16-17,19-21,35H,12-15,26H2,1-4H3,(H,27,31)(H,28,32)(H,33,34);(H,6,7)/t19-,20+,21-;/m0./s1.

What are the key properties of (2S)-2-amino-4-[[[(2R,3S)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)-6-phenylhex-5-enoyl]amino]-(2-methylpropyl)amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid?

(2S)-2-amino-4-[[[(2R,3S)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)-6-phenylhex-5-enoyl]amino]-(2-methylpropyl)amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 604.62 g/mol, XLogP of 2.82, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-4-[[[(2R,3S)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)-6-phenylhex-5-enoyl]amino]-(2-methylpropyl)amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 173232992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).