N-[(2R,3S)-3-[3,3-dimethylbutanoyl-[[2-(2-methoxyethylamino)acetyl]amino]amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)naphthalene-2-sulfonamide

C35H50N4O6S — CID 69263425

About N-[(2R,3S)-3-[3,3-dimethylbutanoyl-[[2-(2-methoxyethylamino)acetyl]amino]amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)naphthalene-2-sulfonamide

N-[(2R,3S)-3-[3,3-dimethylbutanoyl-[[2-(2-methoxyethylamino)acetyl]amino]amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)naphthalene-2-sulfonamide (PubChem CID 69263425) has the molecular formula C35H50N4O6S and a molecular weight of 654.87 g/mol. Its IUPAC name is N-[(2R,3S)-3-[3,3-dimethylbutanoyl-[[2-(2-methoxyethylamino)acetyl]amino]amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)naphthalene-2-sulfonamide.

Molecular Properties

• Compound Name: N-[(2R,3S)-3-[3,3-dimethylbutanoyl-[[2-(2-methoxyethylamino)acetyl]amino]amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)naphthalene-2-sulfonamide
• PubChem CID: 69263425
• Molecular Formula: C35H50N4O6S
• Molecular Weight: 654.87 g/mol
• Exact Mass: 654.35
• IUPAC Name: N-[(2R,3S)-3-[3,3-dimethylbutanoyl-[[2-(2-methoxyethylamino)acetyl]amino]amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)naphthalene-2-sulfonamide
• SMILES: COCCNCC(=O)NN(C(=O)CC(C)(C)C)[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2ccccc2c1
• InChI: InChI=1S/C35H50N4O6S/c1-26(2)24-38(46(43,44)30-17-16-28-14-10-11-15-29(28)21-30)25-32(40)31(20-27-12-8-7-9-13-27)39(34(42)22-35(3,4)5)37-33(41)23-36-18-19-45-6/h7-17,21,26,31-32,36,40H,18-20,22-25H2,1-6H3,(H,37,41)/t31-,32+/m0/s1
• InChIKey: ULAIUXSYHRWLKP-AJQTZOPKSA-N
• XLogP: 3.99
• TPSA: 128.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	654.87
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-3-[3,3-dimethylbutanoyl-[[2-(2-methoxyethylamino)acetyl]amino]amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)naphthalene-2-sulfonamide?

The IUPAC name of N-[(2R,3S)-3-[3,3-dimethylbutanoyl-[[2-(2-methoxyethylamino)acetyl]amino]amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)naphthalene-2-sulfonamide (CID 69263425) is N-[(2R,3S)-3-[3,3-dimethylbutanoyl-[[2-(2-methoxyethylamino)acetyl]amino]amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)naphthalene-2-sulfonamide.

What is the SMILES notation for N-[(2R,3S)-3-[3,3-dimethylbutanoyl-[[2-(2-methoxyethylamino)acetyl]amino]amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)naphthalene-2-sulfonamide?

The canonical SMILES for N-[(2R,3S)-3-[3,3-dimethylbutanoyl-[[2-(2-methoxyethylamino)acetyl]amino]amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)naphthalene-2-sulfonamide is COCCNCC(=O)NN(C(=O)CC(C)(C)C)[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2ccccc2c1.

What is the InChIKey of N-[(2R,3S)-3-[3,3-dimethylbutanoyl-[[2-(2-methoxyethylamino)acetyl]amino]amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)naphthalene-2-sulfonamide?

The InChIKey is ULAIUXSYHRWLKP-AJQTZOPKSA-N. The full InChI is InChI=1S/C35H50N4O6S/c1-26(2)24-38(46(43,44)30-17-16-28-14-10-11-15-29(28)21-30)25-32(40)31(20-27-12-8-7-9-13-27)39(34(42)22-35(3,4)5)37-33(41)23-36-18-19-45-6/h7-17,21,26,31-32,36,40H,18-20,22-25H2,1-6H3,(H,37,41)/t31-,32+/m0/s1.

What are the key properties of N-[(2R,3S)-3-[3,3-dimethylbutanoyl-[[2-(2-methoxyethylamino)acetyl]amino]amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)naphthalene-2-sulfonamide?

N-[(2R,3S)-3-[3,3-dimethylbutanoyl-[[2-(2-methoxyethylamino)acetyl]amino]amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)naphthalene-2-sulfonamide has a molecular weight of 654.87 g/mol, XLogP of 3.99, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3S)-3-[3,3-dimethylbutanoyl-[[2-(2-methoxyethylamino)acetyl]amino]amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)naphthalene-2-sulfonamide is sourced from PubChem (CID 69263425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).