[4-[(2R)-1-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamoyl-methylamino]propan-2-yl]-3-methylphenyl]boronic acid

C30H41BN4O6 — CID 70290502

IUPAC[4-[(2R)-1-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamoyl-methylamino]propan-2-yl]-3-methylphenyl]boronic acid
SMILESCc1cc(B(O)O)ccc1[C@@H](C)CN(C)C(=O)Nc1ccc(-c2c(C)noc2C)c(CN(C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C30H41BN4O6/c1-18-14-23(31(38)39)10-12-25(18)19(2)16-34(8)28(36)32-24-11-13-26(27-20(3)33-41-21(27)4)22(15-24)17-35(9)29(37)40-30(5,6)7/h10-15,19,38-39H,16-17H2,1-9H3,(H,32,36)/t19-/m0/s1
InChIKeyOWZSXOWTYNHURZ-IBGZPJMESA-N
MW564.49 g/mol
LogP4.58
Rot. Bonds8

About [4-[(2R)-1-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamoyl-methylamino]propan-2-yl]-3-methylphenyl]boronic acid

[4-[(2R)-1-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamoyl-methylamino]propan-2-yl]-3-methylphenyl]boronic acid (PubChem CID 70290502) has the molecular formula C30H41BN4O6 and a molecular weight of 564.49 g/mol. Its IUPAC name is [4-[(2R)-1-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamoyl-methylamino]propan-2-yl]-3-methylphenyl]boronic acid.

Molecular Properties

Compound Name[4-[(2R)-1-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamoyl-methylamino]propan-2-yl]-3-methylphenyl]boronic acid
PubChem CID70290502
Molecular FormulaC30H41BN4O6
Molecular Weight564.49 g/mol
Exact Mass564.31
IUPAC Name[4-[(2R)-1-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamoyl-methylamino]propan-2-yl]-3-methylphenyl]boronic acid
SMILESCc1cc(B(O)O)ccc1[C@@H](C)CN(C)C(=O)Nc1ccc(-c2c(C)noc2C)c(CN(C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C30H41BN4O6/c1-18-14-23(31(38)39)10-12-25(18)19(2)16-34(8)28(36)32-24-11-13-26(27-20(3)33-41-21(27)4)22(15-24)17-35(9)29(37)40-30(5,6)7/h10-15,19,38-39H,16-17H2,1-9H3,(H,32,36)/t19-/m0/s1
InChIKeyOWZSXOWTYNHURZ-IBGZPJMESA-N
XLogP4.58
TPSA128.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.49
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-[(2R)-1-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamoyl-methylamino]propan-2-yl]-3-methylphenyl]boronic acid with MolForge

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Related Compounds

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CID 59315072
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CID 59315114
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CID 59315115
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CID 59315371
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CID 66878167
CID 66878167

Frequently Asked Questions

What is the IUPAC name of [4-[(2R)-1-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamoyl-methylamino]propan-2-yl]-3-methylphenyl]boronic acid?
The IUPAC name of [4-[(2R)-1-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamoyl-methylamino]propan-2-yl]-3-methylphenyl]boronic acid (CID 70290502) is [4-[(2R)-1-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamoyl-methylamino]propan-2-yl]-3-methylphenyl]boronic acid.
What is the SMILES notation for [4-[(2R)-1-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamoyl-methylamino]propan-2-yl]-3-methylphenyl]boronic acid?
The canonical SMILES for [4-[(2R)-1-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamoyl-methylamino]propan-2-yl]-3-methylphenyl]boronic acid is Cc1cc(B(O)O)ccc1[C@@H](C)CN(C)C(=O)Nc1ccc(-c2c(C)noc2C)c(CN(C)C(=O)OC(C)(C)C)c1.
What is the InChIKey of [4-[(2R)-1-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamoyl-methylamino]propan-2-yl]-3-methylphenyl]boronic acid?
The InChIKey is OWZSXOWTYNHURZ-IBGZPJMESA-N. The full InChI is InChI=1S/C30H41BN4O6/c1-18-14-23(31(38)39)10-12-25(18)19(2)16-34(8)28(36)32-24-11-13-26(27-20(3)33-41-21(27)4)22(15-24)17-35(9)29(37)40-30(5,6)7/h10-15,19,38-39H,16-17H2,1-9H3,(H,32,36)/t19-/m0/s1.
What are the key properties of [4-[(2R)-1-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamoyl-methylamino]propan-2-yl]-3-methylphenyl]boronic acid?
[4-[(2R)-1-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamoyl-methylamino]propan-2-yl]-3-methylphenyl]boronic acid has a molecular weight of 564.49 g/mol, XLogP of 4.58, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2R)-1-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamoyl-methylamino]propan-2-yl]-3-methylphenyl]boronic acid is sourced from PubChem (CID 70290502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).