(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-N-[(4-fluorophenyl)methylsulfonyl]-2,5-dimethylhex-2-enamide

C34H49FN4O5S — CID 137481945

About (E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-N-[(4-fluorophenyl)methylsulfonyl]-2,5-dimethylhex-2-enamide

(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-N-[(4-fluorophenyl)methylsulfonyl]-2,5-dimethylhex-2-enamide (PubChem CID 137481945) has the molecular formula C34H49FN4O5S and a molecular weight of 644.85 g/mol. Its IUPAC name is (E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-N-[(4-fluorophenyl)methylsulfonyl]-2,5-dimethylhex-2-enamide.

Molecular Properties

• Compound Name: (E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-N-[(4-fluorophenyl)methylsulfonyl]-2,5-dimethylhex-2-enamide
• PubChem CID: 137481945
• Molecular Formula: C34H49FN4O5S
• Molecular Weight: 644.85 g/mol
• Exact Mass: 644.34
• IUPAC Name: (E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-N-[(4-fluorophenyl)methylsulfonyl]-2,5-dimethylhex-2-enamide
• SMILES: CN[C@H](C(=O)NC(C(=O)N(C)[C@H](/C=C(\C)C(=O)NS(=O)(=O)Cc1ccc(F)cc1)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1
• InChI: InChI=1S/C34H49FN4O5S/c1-22(2)27(20-23(3)30(40)38-45(43,44)21-24-16-18-26(35)19-17-24)39(10)32(42)29(33(4,5)6)37-31(41)28(36-9)34(7,8)25-14-12-11-13-15-25/h11-20,22,27-29,36H,21H2,1-10H3,(H,37,41)(H,38,40)/b23-20+/t27-,28-,29?/m1/s1
• InChIKey: RAEIRFCBYVLROH-VTPUHERBSA-N
• XLogP: 4.30
• TPSA: 124.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.85
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-N-[(4-fluorophenyl)methylsulfonyl]-2,5-dimethylhex-2-enamide?

The IUPAC name of (E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-N-[(4-fluorophenyl)methylsulfonyl]-2,5-dimethylhex-2-enamide (CID 137481945) is (E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-N-[(4-fluorophenyl)methylsulfonyl]-2,5-dimethylhex-2-enamide.

What is the SMILES notation for (E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-N-[(4-fluorophenyl)methylsulfonyl]-2,5-dimethylhex-2-enamide?

The canonical SMILES for (E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-N-[(4-fluorophenyl)methylsulfonyl]-2,5-dimethylhex-2-enamide is CN[C@H](C(=O)NC(C(=O)N(C)[C@H](/C=C(\C)C(=O)NS(=O)(=O)Cc1ccc(F)cc1)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1.

What is the InChIKey of (E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-N-[(4-fluorophenyl)methylsulfonyl]-2,5-dimethylhex-2-enamide?

The InChIKey is RAEIRFCBYVLROH-VTPUHERBSA-N. The full InChI is InChI=1S/C34H49FN4O5S/c1-22(2)27(20-23(3)30(40)38-45(43,44)21-24-16-18-26(35)19-17-24)39(10)32(42)29(33(4,5)6)37-31(41)28(36-9)34(7,8)25-14-12-11-13-15-25/h11-20,22,27-29,36H,21H2,1-10H3,(H,37,41)(H,38,40)/b23-20+/t27-,28-,29?/m1/s1.

What are the key properties of (E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-N-[(4-fluorophenyl)methylsulfonyl]-2,5-dimethylhex-2-enamide?

(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-N-[(4-fluorophenyl)methylsulfonyl]-2,5-dimethylhex-2-enamide has a molecular weight of 644.85 g/mol, XLogP of 4.30, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-N-[(4-fluorophenyl)methylsulfonyl]-2,5-dimethylhex-2-enamide is sourced from PubChem (CID 137481945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).