[(1R)-1-[[(2S)-3-cyclohexyl-2-[(3S)-3-[(3-methylphenyl)sulfonylamino]-2-oxo-3-propan-2-ylpyrrolidin-1-yl]propanoyl]amino]propyl]boronic acid

C26H42BN3O6S — CID 10392364

IUPAC[(1R)-1-[[(2S)-3-cyclohexyl-2-[(3S)-3-[(3-methylphenyl)sulfonylamino]-2-oxo-3-propan-2-ylpyrrolidin-1-yl]propanoyl]amino]propyl]boronic acid
SMILESCC[C@H](NC(=O)[C@H](CC1CCCCC1)N1CC[C@](NS(=O)(=O)c2cccc(C)c2)(C(C)C)C1=O)B(O)O
InChIInChI=1S/C26H42BN3O6S/c1-5-23(27(33)34)28-24(31)22(17-20-11-7-6-8-12-20)30-15-14-26(18(2)3,25(30)32)29-37(35,36)21-13-9-10-19(4)16-21/h9-10,13,16,18,20,22-23,29,33-34H,5-8,11-12,14-15,17H2,1-4H3,(H,28,31)/t22-,23-,26-/m0/s1
InChIKeyWDJOSQFGHWDWKM-FXSPECFOSA-N
MW535.52 g/mol
LogP2.15
Rot. Bonds11

About [(1R)-1-[[(2S)-3-cyclohexyl-2-[(3S)-3-[(3-methylphenyl)sulfonylamino]-2-oxo-3-propan-2-ylpyrrolidin-1-yl]propanoyl]amino]propyl]boronic acid

[(1R)-1-[[(2S)-3-cyclohexyl-2-[(3S)-3-[(3-methylphenyl)sulfonylamino]-2-oxo-3-propan-2-ylpyrrolidin-1-yl]propanoyl]amino]propyl]boronic acid (PubChem CID 10392364) has the molecular formula C26H42BN3O6S and a molecular weight of 535.52 g/mol. Its IUPAC name is [(1R)-1-[[(2S)-3-cyclohexyl-2-[(3S)-3-[(3-methylphenyl)sulfonylamino]-2-oxo-3-propan-2-ylpyrrolidin-1-yl]propanoyl]amino]propyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[(2S)-3-cyclohexyl-2-[(3S)-3-[(3-methylphenyl)sulfonylamino]-2-oxo-3-propan-2-ylpyrrolidin-1-yl]propanoyl]amino]propyl]boronic acid
PubChem CID10392364
Molecular FormulaC26H42BN3O6S
Molecular Weight535.52 g/mol
Exact Mass535.29
IUPAC Name[(1R)-1-[[(2S)-3-cyclohexyl-2-[(3S)-3-[(3-methylphenyl)sulfonylamino]-2-oxo-3-propan-2-ylpyrrolidin-1-yl]propanoyl]amino]propyl]boronic acid
SMILESCC[C@H](NC(=O)[C@H](CC1CCCCC1)N1CC[C@](NS(=O)(=O)c2cccc(C)c2)(C(C)C)C1=O)B(O)O
InChIInChI=1S/C26H42BN3O6S/c1-5-23(27(33)34)28-24(31)22(17-20-11-7-6-8-12-20)30-15-14-26(18(2)3,25(30)32)29-37(35,36)21-13-9-10-19(4)16-21/h9-10,13,16,18,20,22-23,29,33-34H,5-8,11-12,14-15,17H2,1-4H3,(H,28,31)/t22-,23-,26-/m0/s1
InChIKeyWDJOSQFGHWDWKM-FXSPECFOSA-N
XLogP2.15
TPSA136.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.52
LogP ≤ 52.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(2S)-3-cyclohexyl-2-[(3S)-3-[(3-methylphenyl)sulfonylamino]-2-oxo-3-propan-2-ylpyrrolidin-1-yl]propanoyl]amino]propyl]boronic acid?
The IUPAC name of [(1R)-1-[[(2S)-3-cyclohexyl-2-[(3S)-3-[(3-methylphenyl)sulfonylamino]-2-oxo-3-propan-2-ylpyrrolidin-1-yl]propanoyl]amino]propyl]boronic acid (CID 10392364) is [(1R)-1-[[(2S)-3-cyclohexyl-2-[(3S)-3-[(3-methylphenyl)sulfonylamino]-2-oxo-3-propan-2-ylpyrrolidin-1-yl]propanoyl]amino]propyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[(2S)-3-cyclohexyl-2-[(3S)-3-[(3-methylphenyl)sulfonylamino]-2-oxo-3-propan-2-ylpyrrolidin-1-yl]propanoyl]amino]propyl]boronic acid?
The canonical SMILES for [(1R)-1-[[(2S)-3-cyclohexyl-2-[(3S)-3-[(3-methylphenyl)sulfonylamino]-2-oxo-3-propan-2-ylpyrrolidin-1-yl]propanoyl]amino]propyl]boronic acid is CC[C@H](NC(=O)[C@H](CC1CCCCC1)N1CC[C@](NS(=O)(=O)c2cccc(C)c2)(C(C)C)C1=O)B(O)O.
What is the InChIKey of [(1R)-1-[[(2S)-3-cyclohexyl-2-[(3S)-3-[(3-methylphenyl)sulfonylamino]-2-oxo-3-propan-2-ylpyrrolidin-1-yl]propanoyl]amino]propyl]boronic acid?
The InChIKey is WDJOSQFGHWDWKM-FXSPECFOSA-N. The full InChI is InChI=1S/C26H42BN3O6S/c1-5-23(27(33)34)28-24(31)22(17-20-11-7-6-8-12-20)30-15-14-26(18(2)3,25(30)32)29-37(35,36)21-13-9-10-19(4)16-21/h9-10,13,16,18,20,22-23,29,33-34H,5-8,11-12,14-15,17H2,1-4H3,(H,28,31)/t22-,23-,26-/m0/s1.
What are the key properties of [(1R)-1-[[(2S)-3-cyclohexyl-2-[(3S)-3-[(3-methylphenyl)sulfonylamino]-2-oxo-3-propan-2-ylpyrrolidin-1-yl]propanoyl]amino]propyl]boronic acid?
[(1R)-1-[[(2S)-3-cyclohexyl-2-[(3S)-3-[(3-methylphenyl)sulfonylamino]-2-oxo-3-propan-2-ylpyrrolidin-1-yl]propanoyl]amino]propyl]boronic acid has a molecular weight of 535.52 g/mol, XLogP of 2.15, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(2S)-3-cyclohexyl-2-[(3S)-3-[(3-methylphenyl)sulfonylamino]-2-oxo-3-propan-2-ylpyrrolidin-1-yl]propanoyl]amino]propyl]boronic acid is sourced from PubChem (CID 10392364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).