(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethyl-N-(2-phenylethyl)hex-2-enamide;2,2,2-trifluoroacetic acid

C37H53F3N4O5 — CID 11239387

About (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethyl-N-(2-phenylethyl)hex-2-enamide;2,2,2-trifluoroacetic acid

(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethyl-N-(2-phenylethyl)hex-2-enamide;2,2,2-trifluoroacetic acid (PubChem CID 11239387) has the molecular formula C37H53F3N4O5 and a molecular weight of 690.85 g/mol. Its IUPAC name is (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethyl-N-(2-phenylethyl)hex-2-enamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethyl-N-(2-phenylethyl)hex-2-enamide;2,2,2-trifluoroacetic acid
• PubChem CID: 11239387
• Molecular Formula: C37H53F3N4O5
• Molecular Weight: 690.85 g/mol
• Exact Mass: 690.40
• IUPAC Name: (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethyl-N-(2-phenylethyl)hex-2-enamide;2,2,2-trifluoroacetic acid
• SMILES: CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)NCCc1ccccc1)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C35H52N4O3.C2HF3O2/c1-24(2)28(23-25(3)31(40)37-22-21-26-17-13-11-14-18-26)39(10)33(42)30(34(4,5)6)38-32(41)29(36-9)35(7,8)27-19-15-12-16-20-27;3-2(4,5)1(6)7/h11-20,23-24,28-30,36H,21-22H2,1-10H3,(H,37,40)(H,38,41);(H,6,7)/b25-23+;/t28-,29-,30-;/m1./s1
• InChIKey: PKYPYWRVEIWHAJ-IUSYWAKHSA-N
• XLogP: 5.50
• TPSA: 127.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.85
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethyl-N-(2-phenylethyl)hex-2-enamide;2,2,2-trifluoroacetic acid?

The IUPAC name of (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethyl-N-(2-phenylethyl)hex-2-enamide;2,2,2-trifluoroacetic acid (CID 11239387) is (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethyl-N-(2-phenylethyl)hex-2-enamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethyl-N-(2-phenylethyl)hex-2-enamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethyl-N-(2-phenylethyl)hex-2-enamide;2,2,2-trifluoroacetic acid is CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)NCCc1ccccc1)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1.O=C(O)C(F)(F)F.

What is the InChIKey of (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethyl-N-(2-phenylethyl)hex-2-enamide;2,2,2-trifluoroacetic acid?

The InChIKey is PKYPYWRVEIWHAJ-IUSYWAKHSA-N. The full InChI is InChI=1S/C35H52N4O3.C2HF3O2/c1-24(2)28(23-25(3)31(40)37-22-21-26-17-13-11-14-18-26)39(10)33(42)30(34(4,5)6)38-32(41)29(36-9)35(7,8)27-19-15-12-16-20-27;3-2(4,5)1(6)7/h11-20,23-24,28-30,36H,21-22H2,1-10H3,(H,37,40)(H,38,41);(H,6,7)/b25-23+;/t28-,29-,30-;/m1./s1.

What are the key properties of (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethyl-N-(2-phenylethyl)hex-2-enamide;2,2,2-trifluoroacetic acid?

(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethyl-N-(2-phenylethyl)hex-2-enamide;2,2,2-trifluoroacetic acid has a molecular weight of 690.85 g/mol, XLogP of 5.50, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethyl-N-(2-phenylethyl)hex-2-enamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11239387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).