[(1R)-1-[[(2S)-2-[[(2S)-4-(2,2-dimethylpropylamino)-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid

C30H45BN4O7S — CID 162667522

About [(1R)-1-[[(2S)-2-[[(2S)-4-(2,2-dimethylpropylamino)-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid

[(1R)-1-[[(2S)-2-[[(2S)-4-(2,2-dimethylpropylamino)-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid (PubChem CID 162667522) has the molecular formula C30H45BN4O7S and a molecular weight of 616.59 g/mol. Its IUPAC name is [(1R)-1-[[(2S)-2-[[(2S)-4-(2,2-dimethylpropylamino)-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid.

Molecular Properties

• Compound Name: [(1R)-1-[[(2S)-2-[[(2S)-4-(2,2-dimethylpropylamino)-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid
• PubChem CID: 162667522
• Molecular Formula: C30H45BN4O7S
• Molecular Weight: 616.59 g/mol
• Exact Mass: 616.31
• IUPAC Name: [(1R)-1-[[(2S)-2-[[(2S)-4-(2,2-dimethylpropylamino)-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid
• SMILES: Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)NCC(C)(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)B(O)O)cc1
• InChI: InChI=1S/C30H45BN4O7S/c1-20(2)16-26(31(39)40)34-28(37)24(17-22-10-8-7-9-11-22)33-29(38)25(18-27(36)32-19-30(4,5)6)35-43(41,42)23-14-12-21(3)13-15-23/h7-15,20,24-26,35,39-40H,16-19H2,1-6H3,(H,32,36)(H,33,38)(H,34,37)/t24-,25-,26-/m0/s1
• InChIKey: DPFMPSWJJIWBOL-GSDHBNRESA-N
• XLogP: 1.46
• TPSA: 173.93 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.59
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(2S)-2-[[(2S)-4-(2,2-dimethylpropylamino)-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid?

The IUPAC name of [(1R)-1-[[(2S)-2-[[(2S)-4-(2,2-dimethylpropylamino)-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid (CID 162667522) is [(1R)-1-[[(2S)-2-[[(2S)-4-(2,2-dimethylpropylamino)-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid.

What is the SMILES notation for [(1R)-1-[[(2S)-2-[[(2S)-4-(2,2-dimethylpropylamino)-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid?

The canonical SMILES for [(1R)-1-[[(2S)-2-[[(2S)-4-(2,2-dimethylpropylamino)-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid is Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)NCC(C)(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)B(O)O)cc1.

What is the InChIKey of [(1R)-1-[[(2S)-2-[[(2S)-4-(2,2-dimethylpropylamino)-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid?

The InChIKey is DPFMPSWJJIWBOL-GSDHBNRESA-N. The full InChI is InChI=1S/C30H45BN4O7S/c1-20(2)16-26(31(39)40)34-28(37)24(17-22-10-8-7-9-11-22)33-29(38)25(18-27(36)32-19-30(4,5)6)35-43(41,42)23-14-12-21(3)13-15-23/h7-15,20,24-26,35,39-40H,16-19H2,1-6H3,(H,32,36)(H,33,38)(H,34,37)/t24-,25-,26-/m0/s1.

What are the key properties of [(1R)-1-[[(2S)-2-[[(2S)-4-(2,2-dimethylpropylamino)-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid?

[(1R)-1-[[(2S)-2-[[(2S)-4-(2,2-dimethylpropylamino)-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid has a molecular weight of 616.59 g/mol, XLogP of 1.46, 15 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-[[(2S)-2-[[(2S)-4-(2,2-dimethylpropylamino)-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 162667522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).