[(1R)-1-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]propyl]boronic acid

C25H48BN5O7S — CID 70315201

About [(1R)-1-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]propyl]boronic acid

[(1R)-1-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]propyl]boronic acid (PubChem CID 70315201) has the molecular formula C25H48BN5O7S and a molecular weight of 573.57 g/mol. Its IUPAC name is [(1R)-1-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]propyl]boronic acid.

Molecular Properties

• Compound Name: [(1R)-1-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]propyl]boronic acid
• PubChem CID: 70315201
• Molecular Formula: C25H48BN5O7S
• Molecular Weight: 573.57 g/mol
• Exact Mass: 573.34
• IUPAC Name: [(1R)-1-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]propyl]boronic acid
• SMILES: CC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)N[C@H](CN(C)S(C)(=O)=O)C(C)(C)C)C1CCCCC1)B(O)O
• InChI: InChI=1S/C25H48BN5O7S/c1-7-20(26(35)36)28-22(32)18-14-11-15-31(18)23(33)21(17-12-9-8-10-13-17)29-24(34)27-19(25(2,3)4)16-30(5)39(6,37)38/h17-21,35-36H,7-16H2,1-6H3,(H,28,32)(H2,27,29,34)/t18-,19+,20-,21-/m0/s1
• InChIKey: HUWYGWRSNSMKBL-WOZUAGRISA-N
• XLogP: 0.44
• TPSA: 168.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.57
LogP ≤ 5	0.44
H-Bond Donors ≤ 5	5
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)-1-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]propyl]boronic acid?

The IUPAC name of [(1R)-1-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]propyl]boronic acid (CID 70315201) is [(1R)-1-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]propyl]boronic acid.

What is the SMILES notation for [(1R)-1-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]propyl]boronic acid?

The canonical SMILES for [(1R)-1-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]propyl]boronic acid is CC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)N[C@H](CN(C)S(C)(=O)=O)C(C)(C)C)C1CCCCC1)B(O)O.

What is the InChIKey of [(1R)-1-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]propyl]boronic acid?

The InChIKey is HUWYGWRSNSMKBL-WOZUAGRISA-N. The full InChI is InChI=1S/C25H48BN5O7S/c1-7-20(26(35)36)28-22(32)18-14-11-15-31(18)23(33)21(17-12-9-8-10-13-17)29-24(34)27-19(25(2,3)4)16-30(5)39(6,37)38/h17-21,35-36H,7-16H2,1-6H3,(H,28,32)(H2,27,29,34)/t18-,19+,20-,21-/m0/s1.

What are the key properties of [(1R)-1-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]propyl]boronic acid?

[(1R)-1-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]propyl]boronic acid has a molecular weight of 573.57 g/mol, XLogP of 0.44, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carbonyl]amino]propyl]boronic acid is sourced from PubChem (CID 70315201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).