N-[(2R,3S)-3-[3,3-dimethylbutanoyl-[(2-pyrrolidin-1-ylacetyl)amino]amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)naphthalene-2-sulfonamide

C36H50N4O5S — CID 18660197

About N-[(2R,3S)-3-[3,3-dimethylbutanoyl-[(2-pyrrolidin-1-ylacetyl)amino]amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)naphthalene-2-sulfonamide

N-[(2R,3S)-3-[3,3-dimethylbutanoyl-[(2-pyrrolidin-1-ylacetyl)amino]amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)naphthalene-2-sulfonamide (PubChem CID 18660197) has the molecular formula C36H50N4O5S and a molecular weight of 650.89 g/mol. Its IUPAC name is N-[(2R,3S)-3-[3,3-dimethylbutanoyl-[(2-pyrrolidin-1-ylacetyl)amino]amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)naphthalene-2-sulfonamide.

Molecular Properties

• Compound Name: N-[(2R,3S)-3-[3,3-dimethylbutanoyl-[(2-pyrrolidin-1-ylacetyl)amino]amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)naphthalene-2-sulfonamide
• PubChem CID: 18660197
• Molecular Formula: C36H50N4O5S
• Molecular Weight: 650.89 g/mol
• Exact Mass: 650.35
• IUPAC Name: N-[(2R,3S)-3-[3,3-dimethylbutanoyl-[(2-pyrrolidin-1-ylacetyl)amino]amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)naphthalene-2-sulfonamide
• SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)N(NC(=O)CN1CCCC1)C(=O)CC(C)(C)C)S(=O)(=O)c1ccc2ccccc2c1
• InChI: InChI=1S/C36H50N4O5S/c1-27(2)24-39(46(44,45)31-18-17-29-15-9-10-16-30(29)22-31)25-33(41)32(21-28-13-7-6-8-14-28)40(35(43)23-36(3,4)5)37-34(42)26-38-19-11-12-20-38/h6-10,13-18,22,27,32-33,41H,11-12,19-21,23-26H2,1-5H3,(H,37,42)/t32-,33+/m0/s1
• InChIKey: HSCOPGUNGCEPBJ-JHOUSYSJSA-N
• XLogP: 4.85
• TPSA: 110.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.89
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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-pyrrolidin-1-ylacetyl)amino]amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)naphthalene-2-sulfonamide?

The IUPAC name of N-[(2R,3S)-3-[3,3-dimethylbutanoyl-[(2-pyrrolidin-1-ylacetyl)amino]amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)naphthalene-2-sulfonamide (CID 18660197) is N-[(2R,3S)-3-[3,3-dimethylbutanoyl-[(2-pyrrolidin-1-ylacetyl)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-pyrrolidin-1-ylacetyl)amino]amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)naphthalene-2-sulfonamide?

The canonical SMILES for N-[(2R,3S)-3-[3,3-dimethylbutanoyl-[(2-pyrrolidin-1-ylacetyl)amino]amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)naphthalene-2-sulfonamide is CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)N(NC(=O)CN1CCCC1)C(=O)CC(C)(C)C)S(=O)(=O)c1ccc2ccccc2c1.

What is the InChIKey of N-[(2R,3S)-3-[3,3-dimethylbutanoyl-[(2-pyrrolidin-1-ylacetyl)amino]amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)naphthalene-2-sulfonamide?

The InChIKey is HSCOPGUNGCEPBJ-JHOUSYSJSA-N. The full InChI is InChI=1S/C36H50N4O5S/c1-27(2)24-39(46(44,45)31-18-17-29-15-9-10-16-30(29)22-31)25-33(41)32(21-28-13-7-6-8-14-28)40(35(43)23-36(3,4)5)37-34(42)26-38-19-11-12-20-38/h6-10,13-18,22,27,32-33,41H,11-12,19-21,23-26H2,1-5H3,(H,37,42)/t32-,33+/m0/s1.

What are the key properties of N-[(2R,3S)-3-[3,3-dimethylbutanoyl-[(2-pyrrolidin-1-ylacetyl)amino]amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)naphthalene-2-sulfonamide?

N-[(2R,3S)-3-[3,3-dimethylbutanoyl-[(2-pyrrolidin-1-ylacetyl)amino]amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)naphthalene-2-sulfonamide has a molecular weight of 650.89 g/mol, XLogP of 4.85, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3S)-3-[3,3-dimethylbutanoyl-[(2-pyrrolidin-1-ylacetyl)amino]amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)naphthalene-2-sulfonamide is sourced from PubChem (CID 18660197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).