N-[1-[[1-[[1-[2-(dimethylamino)-1-(4-fluorophenyl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-methylboronamidic acid

C28H36BFN6O5 — CID 20710746

IUPACN-[1-[[1-[[1-[2-(dimethylamino)-1-(4-fluorophenyl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-methylboronamidic acid
SMILESCB(O)NC(C)(C)C(=O)NC(COCc1ccccc1)C(=O)Nc1cn(C(C(=O)N(C)C)c2ccc(F)cc2)cn1
InChIInChI=1S/C28H36BFN6O5/c1-28(2,34-29(3)40)27(39)32-22(17-41-16-19-9-7-6-8-10-19)25(37)33-23-15-36(18-31-23)24(26(38)35(4)5)20-11-13-21(30)14-12-20/h6-15,18,22,24,34,40H,16-17H2,1-5H3,(H,32,39)(H,33,37)
InChIKeyPJCYJKZNLCUWQR-UHFFFAOYSA-N
MW566.44 g/mol
LogP1.82
Rot. Bonds13

About N-[1-[[1-[[1-[2-(dimethylamino)-1-(4-fluorophenyl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-methylboronamidic acid

N-[1-[[1-[[1-[2-(dimethylamino)-1-(4-fluorophenyl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-methylboronamidic acid (PubChem CID 20710746) has the molecular formula C28H36BFN6O5 and a molecular weight of 566.44 g/mol. Its IUPAC name is N-[1-[[1-[[1-[2-(dimethylamino)-1-(4-fluorophenyl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-methylboronamidic acid.

Molecular Properties

Compound NameN-[1-[[1-[[1-[2-(dimethylamino)-1-(4-fluorophenyl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-methylboronamidic acid
PubChem CID20710746
Molecular FormulaC28H36BFN6O5
Molecular Weight566.44 g/mol
Exact Mass566.28
IUPAC NameN-[1-[[1-[[1-[2-(dimethylamino)-1-(4-fluorophenyl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-methylboronamidic acid
SMILESCB(O)NC(C)(C)C(=O)NC(COCc1ccccc1)C(=O)Nc1cn(C(C(=O)N(C)C)c2ccc(F)cc2)cn1
InChIInChI=1S/C28H36BFN6O5/c1-28(2,34-29(3)40)27(39)32-22(17-41-16-19-9-7-6-8-10-19)25(37)33-23-15-36(18-31-23)24(26(38)35(4)5)20-11-13-21(30)14-12-20/h6-15,18,22,24,34,40H,16-17H2,1-5H3,(H,32,39)(H,33,37)
InChIKeyPJCYJKZNLCUWQR-UHFFFAOYSA-N
XLogP1.82
TPSA137.82 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.44
LogP ≤ 51.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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 N-[1-[[1-[[1-[2-(dimethylamino)-1-(4-fluorophenyl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-methylboronamidic acid?
The IUPAC name of N-[1-[[1-[[1-[2-(dimethylamino)-1-(4-fluorophenyl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-methylboronamidic acid (CID 20710746) is N-[1-[[1-[[1-[2-(dimethylamino)-1-(4-fluorophenyl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-methylboronamidic acid.
What is the SMILES notation for N-[1-[[1-[[1-[2-(dimethylamino)-1-(4-fluorophenyl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-methylboronamidic acid?
The canonical SMILES for N-[1-[[1-[[1-[2-(dimethylamino)-1-(4-fluorophenyl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-methylboronamidic acid is CB(O)NC(C)(C)C(=O)NC(COCc1ccccc1)C(=O)Nc1cn(C(C(=O)N(C)C)c2ccc(F)cc2)cn1.
What is the InChIKey of N-[1-[[1-[[1-[2-(dimethylamino)-1-(4-fluorophenyl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-methylboronamidic acid?
The InChIKey is PJCYJKZNLCUWQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36BFN6O5/c1-28(2,34-29(3)40)27(39)32-22(17-41-16-19-9-7-6-8-10-19)25(37)33-23-15-36(18-31-23)24(26(38)35(4)5)20-11-13-21(30)14-12-20/h6-15,18,22,24,34,40H,16-17H2,1-5H3,(H,32,39)(H,33,37).
What are the key properties of N-[1-[[1-[[1-[2-(dimethylamino)-1-(4-fluorophenyl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-methylboronamidic acid?
N-[1-[[1-[[1-[2-(dimethylamino)-1-(4-fluorophenyl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-methylboronamidic acid has a molecular weight of 566.44 g/mol, XLogP of 1.82, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[1-[[1-[2-(dimethylamino)-1-(4-fluorophenyl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-methylboronamidic acid is sourced from PubChem (CID 20710746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).