N-[4-(aminomethyl)phenyl]sulfonyl-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide

C34H51N5O5S — CID 123636662

About N-[4-(aminomethyl)phenyl]sulfonyl-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide

N-[4-(aminomethyl)phenyl]sulfonyl-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide (PubChem CID 123636662) has the molecular formula C34H51N5O5S and a molecular weight of 641.88 g/mol. Its IUPAC name is N-[4-(aminomethyl)phenyl]sulfonyl-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide.

Molecular Properties

• Compound Name: N-[4-(aminomethyl)phenyl]sulfonyl-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide
• PubChem CID: 123636662
• Molecular Formula: C34H51N5O5S
• Molecular Weight: 641.88 g/mol
• Exact Mass: 641.36
• IUPAC Name: N-[4-(aminomethyl)phenyl]sulfonyl-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide
• SMILES: CNC(C(=O)NC(C(=O)N(C)C(C=C(C)C(=O)NS(=O)(=O)c1ccc(CN)cc1)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1
• InChI: InChI=1S/C34H51N5O5S/c1-22(2)27(20-23(3)30(40)38-45(43,44)26-18-16-24(21-35)17-19-26)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,21,35H2,1-10H3,(H,37,41)(H,38,40)
• InChIKey: OIHKLVGOJVIMOQ-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 150.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.88
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(aminomethyl)phenyl]sulfonyl-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide?

The IUPAC name of N-[4-(aminomethyl)phenyl]sulfonyl-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide (CID 123636662) is N-[4-(aminomethyl)phenyl]sulfonyl-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide.

What is the SMILES notation for N-[4-(aminomethyl)phenyl]sulfonyl-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide?

The canonical SMILES for N-[4-(aminomethyl)phenyl]sulfonyl-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide is CNC(C(=O)NC(C(=O)N(C)C(C=C(C)C(=O)NS(=O)(=O)c1ccc(CN)cc1)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1.

What is the InChIKey of N-[4-(aminomethyl)phenyl]sulfonyl-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide?

The InChIKey is OIHKLVGOJVIMOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H51N5O5S/c1-22(2)27(20-23(3)30(40)38-45(43,44)26-18-16-24(21-35)17-19-26)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,21,35H2,1-10H3,(H,37,41)(H,38,40).

What are the key properties of N-[4-(aminomethyl)phenyl]sulfonyl-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide?

N-[4-(aminomethyl)phenyl]sulfonyl-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide has a molecular weight of 641.88 g/mol, XLogP of 3.48, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(aminomethyl)phenyl]sulfonyl-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide is sourced from PubChem (CID 123636662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).