[3-chloro-4-[(2R)-1-[[4-cyclopropylsulfonyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamoyloxy]propan-2-yl]phenyl]boronic acid

C26H34BClN2O8S — CID 59315292

IUPAC[3-chloro-4-[(2R)-1-[[4-cyclopropylsulfonyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamoyloxy]propan-2-yl]phenyl]boronic acid
SMILESC[C@@H](COC(=O)Nc1ccc(S(=O)(=O)C2CC2)c(CN(C)C(=O)OC(C)(C)C)c1)c1ccc(B(O)O)cc1Cl
InChIInChI=1S/C26H34BClN2O8S/c1-16(21-10-6-18(27(33)34)13-22(21)28)15-37-24(31)29-19-7-11-23(39(35,36)20-8-9-20)17(12-19)14-30(5)25(32)38-26(2,3)4/h6-7,10-13,16,20,33-34H,8-9,14-15H2,1-5H3,(H,29,31)/t16-/m0/s1
InChIKeyXCXSXVQHJSSJEP-INIZCTEOSA-N
MW580.90 g/mol
LogP3.67
Rot. Bonds9

About [3-chloro-4-[(2R)-1-[[4-cyclopropylsulfonyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamoyloxy]propan-2-yl]phenyl]boronic acid

[3-chloro-4-[(2R)-1-[[4-cyclopropylsulfonyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamoyloxy]propan-2-yl]phenyl]boronic acid (PubChem CID 59315292) has the molecular formula C26H34BClN2O8S and a molecular weight of 580.90 g/mol. Its IUPAC name is [3-chloro-4-[(2R)-1-[[4-cyclopropylsulfonyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamoyloxy]propan-2-yl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-chloro-4-[(2R)-1-[[4-cyclopropylsulfonyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamoyloxy]propan-2-yl]phenyl]boronic acid
PubChem CID59315292
Molecular FormulaC26H34BClN2O8S
Molecular Weight580.90 g/mol
Exact Mass580.18
IUPAC Name[3-chloro-4-[(2R)-1-[[4-cyclopropylsulfonyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamoyloxy]propan-2-yl]phenyl]boronic acid
SMILESC[C@@H](COC(=O)Nc1ccc(S(=O)(=O)C2CC2)c(CN(C)C(=O)OC(C)(C)C)c1)c1ccc(B(O)O)cc1Cl
InChIInChI=1S/C26H34BClN2O8S/c1-16(21-10-6-18(27(33)34)13-22(21)28)15-37-24(31)29-19-7-11-23(39(35,36)20-8-9-20)17(12-19)14-30(5)25(32)38-26(2,3)4/h6-7,10-13,16,20,33-34H,8-9,14-15H2,1-5H3,(H,29,31)/t16-/m0/s1
InChIKeyXCXSXVQHJSSJEP-INIZCTEOSA-N
XLogP3.67
TPSA142.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.90
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-[(2R)-1-[[4-fluoro-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamoyloxy]propan-2-yl]-3-methylphenyl]boronic acid
CID 59315037
[4-[(E)-4-[4-cyclopropylsulfonyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]anilino]-4-oxobut-1-enyl]-3,5-dimethylphenyl]boronic acid
CID 70292469
[3-methoxy-4-[(2R)-1-[[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamoyloxy]propan-2-yl]phenyl]boronic acid
CID 59315484
[3-ethyl-4-[2-[[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-propan-2-ylsulfinylphenyl]carbamoyloxy]ethyl]phenyl]boronic acid
CID 70813745
2-[4-[(1R)-2-[[4-cyclopropylsulfonyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamoyloxy]-1-methoxyethyl]phenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetic acid
CID 59315480
cyclopropanol;ethanol;2-[4-[(2R)-1-[[4-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamoyloxy]propan-2-yl]phenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetic acid
CID 143711551
tert-butyl N-[[5-[2-(4-bromophenyl)ethoxycarbonylamino]-2-methylsulfinylphenyl]methyl]-N-methylcarbamate
CID 143499448
methyl 2-[3-methyl-4-[(2R)-1-[[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamoyloxy]propan-2-yl]phenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetate
CID 59315193
2-trimethylsilylethyl N-[[5-[3-(3-bromophenyl)propanoylamino]-2-cyclopropylsulfonylphenyl]methyl]-N-methylcarbamate
CID 140712373
9H-fluoren-9-ylmethyl N-[[5-[[(2S)-5-(carbamoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(hydroxymethyl)phenyl]methyl]-N-methylcarbamate
CID 170591251
tert-butyl N-[[2-[bis(benzenesulfonyl)amino]phenyl]methyl]-N-methylcarbamate
CID 25180911
tert-butyl N-[[5-[[[(2R)-2-(4-bromo-2-methylphenyl)propyl]-methylcarbamoyl]amino]-2-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-N-methylcarbamate
CID 70289454

Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-[(2R)-1-[[4-cyclopropylsulfonyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamoyloxy]propan-2-yl]phenyl]boronic acid?
The IUPAC name of [3-chloro-4-[(2R)-1-[[4-cyclopropylsulfonyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamoyloxy]propan-2-yl]phenyl]boronic acid (CID 59315292) is [3-chloro-4-[(2R)-1-[[4-cyclopropylsulfonyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamoyloxy]propan-2-yl]phenyl]boronic acid.
What is the SMILES notation for [3-chloro-4-[(2R)-1-[[4-cyclopropylsulfonyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamoyloxy]propan-2-yl]phenyl]boronic acid?
The canonical SMILES for [3-chloro-4-[(2R)-1-[[4-cyclopropylsulfonyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamoyloxy]propan-2-yl]phenyl]boronic acid is C[C@@H](COC(=O)Nc1ccc(S(=O)(=O)C2CC2)c(CN(C)C(=O)OC(C)(C)C)c1)c1ccc(B(O)O)cc1Cl.
What is the InChIKey of [3-chloro-4-[(2R)-1-[[4-cyclopropylsulfonyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamoyloxy]propan-2-yl]phenyl]boronic acid?
The InChIKey is XCXSXVQHJSSJEP-INIZCTEOSA-N. The full InChI is InChI=1S/C26H34BClN2O8S/c1-16(21-10-6-18(27(33)34)13-22(21)28)15-37-24(31)29-19-7-11-23(39(35,36)20-8-9-20)17(12-19)14-30(5)25(32)38-26(2,3)4/h6-7,10-13,16,20,33-34H,8-9,14-15H2,1-5H3,(H,29,31)/t16-/m0/s1.
What are the key properties of [3-chloro-4-[(2R)-1-[[4-cyclopropylsulfonyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamoyloxy]propan-2-yl]phenyl]boronic acid?
[3-chloro-4-[(2R)-1-[[4-cyclopropylsulfonyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamoyloxy]propan-2-yl]phenyl]boronic acid has a molecular weight of 580.90 g/mol, XLogP of 3.67, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-[(2R)-1-[[4-cyclopropylsulfonyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamoyloxy]propan-2-yl]phenyl]boronic acid is sourced from PubChem (CID 59315292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).