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

C28H46BN3O6S — CID 10347853

IUPAC[(1R)-1-[[(2S)-3-cyclohexyl-2-[(3S)-3-[(3-methylphenyl)sulfonylamino]-2-oxo-3-propan-2-ylpyrrolidin-1-yl]propanoyl]amino]-3-methylbutyl]boronic acid
SMILESCc1cccc(S(=O)(=O)N[C@]2(C(C)C)CCN([C@@H](CC3CCCCC3)C(=O)N[C@@H](CC(C)C)B(O)O)C2=O)c1
InChIInChI=1S/C28H46BN3O6S/c1-19(2)16-25(29(35)36)30-26(33)24(18-22-11-7-6-8-12-22)32-15-14-28(20(3)4,27(32)34)31-39(37,38)23-13-9-10-21(5)17-23/h9-10,13,17,19-20,22,24-25,31,35-36H,6-8,11-12,14-16,18H2,1-5H3,(H,30,33)/t24-,25-,28-/m0/s1
InChIKeyYSTBXMWNXAOUJM-VBOOUTDYSA-N
MW563.57 g/mol
LogP2.78
Rot. Bonds12

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

[(1R)-1-[[(2S)-3-cyclohexyl-2-[(3S)-3-[(3-methylphenyl)sulfonylamino]-2-oxo-3-propan-2-ylpyrrolidin-1-yl]propanoyl]amino]-3-methylbutyl]boronic acid (PubChem CID 10347853) has the molecular formula C28H46BN3O6S and a molecular weight of 563.57 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]-3-methylbutyl]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]-3-methylbutyl]boronic acid
PubChem CID10347853
Molecular FormulaC28H46BN3O6S
Molecular Weight563.57 g/mol
Exact Mass563.32
IUPAC Name[(1R)-1-[[(2S)-3-cyclohexyl-2-[(3S)-3-[(3-methylphenyl)sulfonylamino]-2-oxo-3-propan-2-ylpyrrolidin-1-yl]propanoyl]amino]-3-methylbutyl]boronic acid
SMILESCc1cccc(S(=O)(=O)N[C@]2(C(C)C)CCN([C@@H](CC3CCCCC3)C(=O)N[C@@H](CC(C)C)B(O)O)C2=O)c1
InChIInChI=1S/C28H46BN3O6S/c1-19(2)16-25(29(35)36)30-26(33)24(18-22-11-7-6-8-12-22)32-15-14-28(20(3)4,27(32)34)31-39(37,38)23-13-9-10-21(5)17-23/h9-10,13,17,19-20,22,24-25,31,35-36H,6-8,11-12,14-16,18H2,1-5H3,(H,30,33)/t24-,25-,28-/m0/s1
InChIKeyYSTBXMWNXAOUJM-VBOOUTDYSA-N
XLogP2.78
TPSA136.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.57
LogP ≤ 52.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Cyclohexylalanine derived inhibitor, 16
CID 23647713
(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-(3-sulfamoylphenyl)phenyl]butan-2-aminium; 2,2,2-trifluoroacetate
CID 91895826
(S)-N-propyl-1-(1-tosylpiperidine-4-carbonyl)pyrrolidine-2-carboxamide
CID 7679666
[(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
1-({1-[(4-methylphenyl)sulfonyl]piperidin-4-yl}carbonyl)-D-prolyl-L-leucylglycinamide
CID 16396689
[(1R)-1-[[(2S)-3-cyclohexyl-2-[(3S)-3-[(3-methylphenyl)sulfonylamino]-2-oxo-3-propan-2-ylpyrrolidin-1-yl]propanoyl]amino]-2-methylpropyl]boronic acid
CID 44394374
(2S,4S)-4-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]-N-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide;hydrochloride
CID 90656558
Me-Ala-Phe(SO3H)(SO3H)-Pro-Phe-NH2
CID 145980475
(2R)-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 155566005
[(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
Proline scaffold, 35
CID 42618132
(S)-N-isobutyl-1-(1-tosylpiperidine-4-carbonyl)pyrrolidine-2-carboxamide
CID 7006952

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]-3-methylbutyl]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]-3-methylbutyl]boronic acid (CID 10347853) is [(1R)-1-[[(2S)-3-cyclohexyl-2-[(3S)-3-[(3-methylphenyl)sulfonylamino]-2-oxo-3-propan-2-ylpyrrolidin-1-yl]propanoyl]amino]-3-methylbutyl]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]-3-methylbutyl]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]-3-methylbutyl]boronic acid is Cc1cccc(S(=O)(=O)N[C@]2(C(C)C)CCN([C@@H](CC3CCCCC3)C(=O)N[C@@H](CC(C)C)B(O)O)C2=O)c1.
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]-3-methylbutyl]boronic acid?
The InChIKey is YSTBXMWNXAOUJM-VBOOUTDYSA-N. The full InChI is InChI=1S/C28H46BN3O6S/c1-19(2)16-25(29(35)36)30-26(33)24(18-22-11-7-6-8-12-22)32-15-14-28(20(3)4,27(32)34)31-39(37,38)23-13-9-10-21(5)17-23/h9-10,13,17,19-20,22,24-25,31,35-36H,6-8,11-12,14-16,18H2,1-5H3,(H,30,33)/t24-,25-,28-/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]-3-methylbutyl]boronic acid?
[(1R)-1-[[(2S)-3-cyclohexyl-2-[(3S)-3-[(3-methylphenyl)sulfonylamino]-2-oxo-3-propan-2-ylpyrrolidin-1-yl]propanoyl]amino]-3-methylbutyl]boronic acid has a molecular weight of 563.57 g/mol, XLogP of 2.78, 12 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]-3-methylbutyl]boronic acid is sourced from PubChem (CID 10347853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).