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

C34H50N4O5S — CID 137481923

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

(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethyl-N-(2-methylphenyl)sulfonylhex-2-enamide (PubChem CID 137481923) has the molecular formula C34H50N4O5S and a molecular weight of 626.86 g/mol. Its IUPAC name is (E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethyl-N-(2-methylphenyl)sulfonylhex-2-enamide.

Molecular Properties

• Compound Name: (E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethyl-N-(2-methylphenyl)sulfonylhex-2-enamide
• PubChem CID: 137481923
• Molecular Formula: C34H50N4O5S
• Molecular Weight: 626.86 g/mol
• Exact Mass: 626.35
• IUPAC Name: (E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethyl-N-(2-methylphenyl)sulfonylhex-2-enamide
• SMILES: CN[C@H](C(=O)NC(C(=O)N(C)[C@H](/C=C(\C)C(=O)NS(=O)(=O)c1ccccc1C)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1
• InChI: InChI=1S/C34H50N4O5S/c1-22(2)26(21-24(4)30(39)37-44(42,43)27-20-16-15-17-23(27)3)38(11)32(41)29(33(5,6)7)36-31(40)28(35-10)34(8,9)25-18-13-12-14-19-25/h12-22,26,28-29,35H,1-11H3,(H,36,40)(H,37,39)/b24-21+/t26-,28-,29?/m1/s1
• InChIKey: RLRWUGBISISDFO-CEHNKLMHSA-N
• XLogP: 4.33
• TPSA: 124.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.86
LogP ≤ 5	4.33
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]-2,5-dimethyl-N-(2-methylphenyl)sulfonylhex-2-enamide?

The IUPAC name of (E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethyl-N-(2-methylphenyl)sulfonylhex-2-enamide (CID 137481923) is (E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethyl-N-(2-methylphenyl)sulfonylhex-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]-2,5-dimethyl-N-(2-methylphenyl)sulfonylhex-2-enamide?

The canonical SMILES for (E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethyl-N-(2-methylphenyl)sulfonylhex-2-enamide is CN[C@H](C(=O)NC(C(=O)N(C)[C@H](/C=C(\C)C(=O)NS(=O)(=O)c1ccccc1C)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]-2,5-dimethyl-N-(2-methylphenyl)sulfonylhex-2-enamide?

The InChIKey is RLRWUGBISISDFO-CEHNKLMHSA-N. The full InChI is InChI=1S/C34H50N4O5S/c1-22(2)26(21-24(4)30(39)37-44(42,43)27-20-16-15-17-23(27)3)38(11)32(41)29(33(5,6)7)36-31(40)28(35-10)34(8,9)25-18-13-12-14-19-25/h12-22,26,28-29,35H,1-11H3,(H,36,40)(H,37,39)/b24-21+/t26-,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]-2,5-dimethyl-N-(2-methylphenyl)sulfonylhex-2-enamide?

(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethyl-N-(2-methylphenyl)sulfonylhex-2-enamide has a molecular weight of 626.86 g/mol, XLogP of 4.33, 12 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]-2,5-dimethyl-N-(2-methylphenyl)sulfonylhex-2-enamide is sourced from PubChem (CID 137481923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).