bis(5-[4-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-6-carbamoylpyrimidin-2-yl]-2-fluorobenzoic acid);6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-chloropyrimidine-4-carboxamide;(4-fluoro-3-methoxycarbonylphenyl)boronic acid

C46H46BClF3N15O14 — CID 158327038

About bis(5-[4-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-6-carbamoylpyrimidin-2-yl]-2-fluorobenzoic acid);6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-chloropyrimidine-4-carboxamide;(4-fluoro-3-methoxycarbonylphenyl)boronic acid

bis(5-[4-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-6-carbamoylpyrimidin-2-yl]-2-fluorobenzoic acid);6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-chloropyrimidine-4-carboxamide;(4-fluoro-3-methoxycarbonylphenyl)boronic acid (PubChem CID 158327038) has the molecular formula C46H46BClF3N15O14 and a molecular weight of 1136.22 g/mol. Its IUPAC name is bis(5-[4-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-6-carbamoylpyrimidin-2-yl]-2-fluorobenzoic acid);6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-chloropyrimidine-4-carboxamide;(4-fluoro-3-methoxycarbonylphenyl)boronic acid.

Molecular Properties

• Compound Name: bis(5-[4-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-6-carbamoylpyrimidin-2-yl]-2-fluorobenzoic acid);6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-chloropyrimidine-4-carboxamide;(4-fluoro-3-methoxycarbonylphenyl)boronic acid
• PubChem CID: 158327038
• Molecular Formula: C46H46BClF3N15O14
• Molecular Weight: 1136.22 g/mol
• Exact Mass: 1135.31
• IUPAC Name: bis(5-[4-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-6-carbamoylpyrimidin-2-yl]-2-fluorobenzoic acid);6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-chloropyrimidine-4-carboxamide;(4-fluoro-3-methoxycarbonylphenyl)boronic acid
• SMILES: COC(=O)c1cc(B(O)O)ccc1F.C[C@H](Nc1cc(C(N)=O)nc(-c2ccc(F)c(C(=O)O)c2)n1)C(N)=O.C[C@H](Nc1cc(C(N)=O)nc(-c2ccc(F)c(C(=O)O)c2)n1)C(N)=O.C[C@H](Nc1cc(C(N)=O)nc(Cl)n1)C(N)=O
• InChI: InChI=1S/2C15H14FN5O4.C8H8BFO4.C8H10ClN5O2/c2*1-6(12(17)22)19-11-5-10(13(18)23)20-14(21-11)7-2-3-9(16)8(4-7)15(24)25;1-14-8(11)6-4-5(9(12)13)2-3-7(6)10;1-3(6(10)15)12-5-2-4(7(11)16)13-8(9)14-5/h2*2-6H,1H3,(H2,17,22)(H2,18,23)(H,24,25)(H,19,20,21);2-4,12-13H,1H3;2-3H,1H3,(H2,10,15)(H2,11,16)(H,12,13,14)/t2*6-;;3-/m00.0/s1
• InChIKey: GPNPQDBCOREOMC-DOSBELOBSA-N
• XLogP: -0.46
• TPSA: 513.33 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 21
• Rotatable Bonds: 18
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1136.22
LogP ≤ 5	-0.46
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(5-[4-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-6-carbamoylpyrimidin-2-yl]-2-fluorobenzoic acid);6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-chloropyrimidine-4-carboxamide;(4-fluoro-3-methoxycarbonylphenyl)boronic acid?

The IUPAC name of bis(5-[4-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-6-carbamoylpyrimidin-2-yl]-2-fluorobenzoic acid);6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-chloropyrimidine-4-carboxamide;(4-fluoro-3-methoxycarbonylphenyl)boronic acid (CID 158327038) is bis(5-[4-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-6-carbamoylpyrimidin-2-yl]-2-fluorobenzoic acid);6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-chloropyrimidine-4-carboxamide;(4-fluoro-3-methoxycarbonylphenyl)boronic acid.

What is the SMILES notation for bis(5-[4-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-6-carbamoylpyrimidin-2-yl]-2-fluorobenzoic acid);6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-chloropyrimidine-4-carboxamide;(4-fluoro-3-methoxycarbonylphenyl)boronic acid?

The canonical SMILES for bis(5-[4-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-6-carbamoylpyrimidin-2-yl]-2-fluorobenzoic acid);6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-chloropyrimidine-4-carboxamide;(4-fluoro-3-methoxycarbonylphenyl)boronic acid is COC(=O)c1cc(B(O)O)ccc1F.C[C@H](Nc1cc(C(N)=O)nc(-c2ccc(F)c(C(=O)O)c2)n1)C(N)=O.C[C@H](Nc1cc(C(N)=O)nc(-c2ccc(F)c(C(=O)O)c2)n1)C(N)=O.C[C@H](Nc1cc(C(N)=O)nc(Cl)n1)C(N)=O.

What is the InChIKey of bis(5-[4-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-6-carbamoylpyrimidin-2-yl]-2-fluorobenzoic acid);6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-chloropyrimidine-4-carboxamide;(4-fluoro-3-methoxycarbonylphenyl)boronic acid?

The InChIKey is GPNPQDBCOREOMC-DOSBELOBSA-N. The full InChI is InChI=1S/2C15H14FN5O4.C8H8BFO4.C8H10ClN5O2/c2*1-6(12(17)22)19-11-5-10(13(18)23)20-14(21-11)7-2-3-9(16)8(4-7)15(24)25;1-14-8(11)6-4-5(9(12)13)2-3-7(6)10;1-3(6(10)15)12-5-2-4(7(11)16)13-8(9)14-5/h2*2-6H,1H3,(H2,17,22)(H2,18,23)(H,24,25)(H,19,20,21);2-4,12-13H,1H3;2-3H,1H3,(H2,10,15)(H2,11,16)(H,12,13,14)/t2*6-;;3-/m00.0/s1.

What are the key properties of bis(5-[4-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-6-carbamoylpyrimidin-2-yl]-2-fluorobenzoic acid);6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-chloropyrimidine-4-carboxamide;(4-fluoro-3-methoxycarbonylphenyl)boronic acid?

bis(5-[4-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-6-carbamoylpyrimidin-2-yl]-2-fluorobenzoic acid);6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-chloropyrimidine-4-carboxamide;(4-fluoro-3-methoxycarbonylphenyl)boronic acid has a molecular weight of 1136.22 g/mol, XLogP of -0.46, 18 rotatable bonds, 13 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for bis(5-[4-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-6-carbamoylpyrimidin-2-yl]-2-fluorobenzoic acid);6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-chloropyrimidine-4-carboxamide;(4-fluoro-3-methoxycarbonylphenyl)boronic acid is sourced from PubChem (CID 158327038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).