[4-[(1R)-2-[[4-cyclopropylsulfonyl-3-[[methyl(phenylmethoxycarbonyl)amino]methyl]phenyl]carbamoyloxy]-1-(methoxymethoxy)ethyl]phenyl]boronic acid

C30H35BN2O10S — CID 59314999

IUPAC[4-[(1R)-2-[[4-cyclopropylsulfonyl-3-[[methyl(phenylmethoxycarbonyl)amino]methyl]phenyl]carbamoyloxy]-1-(methoxymethoxy)ethyl]phenyl]boronic acid
SMILESCOCO[C@@H](COC(=O)Nc1ccc(S(=O)(=O)C2CC2)c(CN(C)C(=O)OCc2ccccc2)c1)c1ccc(B(O)O)cc1
InChIInChI=1S/C30H35BN2O10S/c1-33(30(35)42-18-21-6-4-3-5-7-21)17-23-16-25(12-15-28(23)44(38,39)26-13-14-26)32-29(34)41-19-27(43-20-40-2)22-8-10-24(11-9-22)31(36)37/h3-12,15-16,26-27,36-37H,13-14,17-20H2,1-2H3,(H,32,34)/t27-/m0/s1
InChIKeyFZRWKNOTDXBFSL-MHZLTWQESA-N
MW626.49 g/mol
LogP2.98
Rot. Bonds14

About [4-[(1R)-2-[[4-cyclopropylsulfonyl-3-[[methyl(phenylmethoxycarbonyl)amino]methyl]phenyl]carbamoyloxy]-1-(methoxymethoxy)ethyl]phenyl]boronic acid

[4-[(1R)-2-[[4-cyclopropylsulfonyl-3-[[methyl(phenylmethoxycarbonyl)amino]methyl]phenyl]carbamoyloxy]-1-(methoxymethoxy)ethyl]phenyl]boronic acid (PubChem CID 59314999) has the molecular formula C30H35BN2O10S and a molecular weight of 626.49 g/mol. Its IUPAC name is [4-[(1R)-2-[[4-cyclopropylsulfonyl-3-[[methyl(phenylmethoxycarbonyl)amino]methyl]phenyl]carbamoyloxy]-1-(methoxymethoxy)ethyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[(1R)-2-[[4-cyclopropylsulfonyl-3-[[methyl(phenylmethoxycarbonyl)amino]methyl]phenyl]carbamoyloxy]-1-(methoxymethoxy)ethyl]phenyl]boronic acid
PubChem CID59314999
Molecular FormulaC30H35BN2O10S
Molecular Weight626.49 g/mol
Exact Mass626.21
IUPAC Name[4-[(1R)-2-[[4-cyclopropylsulfonyl-3-[[methyl(phenylmethoxycarbonyl)amino]methyl]phenyl]carbamoyloxy]-1-(methoxymethoxy)ethyl]phenyl]boronic acid
SMILESCOCO[C@@H](COC(=O)Nc1ccc(S(=O)(=O)C2CC2)c(CN(C)C(=O)OCc2ccccc2)c1)c1ccc(B(O)O)cc1
InChIInChI=1S/C30H35BN2O10S/c1-33(30(35)42-18-21-6-4-3-5-7-21)17-23-16-25(12-15-28(23)44(38,39)26-13-14-26)32-29(34)41-19-27(43-20-40-2)22-8-10-24(11-9-22)31(36)37/h3-12,15-16,26-27,36-37H,13-14,17-20H2,1-2H3,(H,32,34)/t27-/m0/s1
InChIKeyFZRWKNOTDXBFSL-MHZLTWQESA-N
XLogP2.98
TPSA160.93 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.49
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[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
molecular hydrogen;[4-(phenylmethoxycarbonylamino)phenyl]boronic acid
CID 161029288
2-trimethylsilylethyl N-[[5-[3-(3-bromophenyl)propanoylamino]-2-cyclopropylsulfonylphenyl]methyl]-N-methylcarbamate
CID 140712373
benzyl N-methyl-N-[(4-propan-2-ylphenyl)methyl]carbamate
CID 118284724
[3-methoxy-4-[(2R)-1-[[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamoyloxy]propan-2-yl]phenyl]boronic acid
CID 59315484
[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
benzyl N-[4-[methyl(phenyl)sulfamoyl]phenyl]carbamate
CID 4935758
[3-ethyl-4-[2-[[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-propan-2-ylsulfinylphenyl]carbamoyloxy]ethyl]phenyl]boronic acid
CID 70813745
benzyl N-(3-formyl-4-methylphenyl)carbamate
CID 123875597
benzyl N-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)carbamate
CID 110639583
benzyl N-[4-[[(3-amino-2,2-dimethylpropyl)-(cyclopropanecarbonyl)amino]methyl]phenyl]carbamate
CID 23933477
benzyl N-(3-chlorosulfonylpropyl)-N-methylcarbamate
CID 84715697

Frequently Asked Questions

What is the IUPAC name of [4-[(1R)-2-[[4-cyclopropylsulfonyl-3-[[methyl(phenylmethoxycarbonyl)amino]methyl]phenyl]carbamoyloxy]-1-(methoxymethoxy)ethyl]phenyl]boronic acid?
The IUPAC name of [4-[(1R)-2-[[4-cyclopropylsulfonyl-3-[[methyl(phenylmethoxycarbonyl)amino]methyl]phenyl]carbamoyloxy]-1-(methoxymethoxy)ethyl]phenyl]boronic acid (CID 59314999) is [4-[(1R)-2-[[4-cyclopropylsulfonyl-3-[[methyl(phenylmethoxycarbonyl)amino]methyl]phenyl]carbamoyloxy]-1-(methoxymethoxy)ethyl]phenyl]boronic acid.
What is the SMILES notation for [4-[(1R)-2-[[4-cyclopropylsulfonyl-3-[[methyl(phenylmethoxycarbonyl)amino]methyl]phenyl]carbamoyloxy]-1-(methoxymethoxy)ethyl]phenyl]boronic acid?
The canonical SMILES for [4-[(1R)-2-[[4-cyclopropylsulfonyl-3-[[methyl(phenylmethoxycarbonyl)amino]methyl]phenyl]carbamoyloxy]-1-(methoxymethoxy)ethyl]phenyl]boronic acid is COCO[C@@H](COC(=O)Nc1ccc(S(=O)(=O)C2CC2)c(CN(C)C(=O)OCc2ccccc2)c1)c1ccc(B(O)O)cc1.
What is the InChIKey of [4-[(1R)-2-[[4-cyclopropylsulfonyl-3-[[methyl(phenylmethoxycarbonyl)amino]methyl]phenyl]carbamoyloxy]-1-(methoxymethoxy)ethyl]phenyl]boronic acid?
The InChIKey is FZRWKNOTDXBFSL-MHZLTWQESA-N. The full InChI is InChI=1S/C30H35BN2O10S/c1-33(30(35)42-18-21-6-4-3-5-7-21)17-23-16-25(12-15-28(23)44(38,39)26-13-14-26)32-29(34)41-19-27(43-20-40-2)22-8-10-24(11-9-22)31(36)37/h3-12,15-16,26-27,36-37H,13-14,17-20H2,1-2H3,(H,32,34)/t27-/m0/s1.
What are the key properties of [4-[(1R)-2-[[4-cyclopropylsulfonyl-3-[[methyl(phenylmethoxycarbonyl)amino]methyl]phenyl]carbamoyloxy]-1-(methoxymethoxy)ethyl]phenyl]boronic acid?
[4-[(1R)-2-[[4-cyclopropylsulfonyl-3-[[methyl(phenylmethoxycarbonyl)amino]methyl]phenyl]carbamoyloxy]-1-(methoxymethoxy)ethyl]phenyl]boronic acid has a molecular weight of 626.49 g/mol, XLogP of 2.98, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1R)-2-[[4-cyclopropylsulfonyl-3-[[methyl(phenylmethoxycarbonyl)amino]methyl]phenyl]carbamoyloxy]-1-(methoxymethoxy)ethyl]phenyl]boronic acid is sourced from PubChem (CID 59314999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).