[2-amino-6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-4-pyridinyl]boronic acid;[2-[(5-chloropyridine-2-carbonyl)amino]-6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-4-pyridinyl]boronic acid;5-chloropyridine-2-carbonyl chloride

C40H51B2Cl3N10O12 — CID 157459952

IUPAC[2-amino-6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-4-pyridinyl]boronic acid;[2-[(5-chloropyridine-2-carbonyl)amino]-6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-4-pyridinyl]boronic acid;5-chloropyridine-2-carbonyl chloride
SMILESCC(C(=O)Nc1cc(B(O)O)cc(N)n1)N(C)C(=O)OC(C)(C)C.CC(C(=O)Nc1cc(B(O)O)cc(NC(=O)c2ccc(Cl)cn2)n1)N(C)C(=O)OC(C)(C)C.O=C(Cl)c1ccc(Cl)cn1
InChIInChI=1S/C20H25BClN5O6.C14H23BN4O5.C6H3Cl2NO/c1-11(27(5)19(30)33-20(2,3)4)17(28)25-15-8-12(21(31)32)9-16(24-15)26-18(29)14-7-6-13(22)10-23-14;1-8(19(5)13(21)24-14(2,3)4)12(20)18-11-7-9(15(22)23)6-10(16)17-11;7-4-1-2-5(6(8)10)9-3-4/h6-11,31-32H,1-5H3,(H2,24,25,26,28,29);6-8,22-23H,1-5H3,(H3,16,17,18,20);1-3H
InChIKeyBTUNJDISWDAVII-UHFFFAOYSA-N
MW991.89 g/mol
LogP2.91
Rot. Bonds11

About [2-amino-6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-4-pyridinyl]boronic acid;[2-[(5-chloropyridine-2-carbonyl)amino]-6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-4-pyridinyl]boronic acid;5-chloropyridine-2-carbonyl chloride

[2-amino-6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-4-pyridinyl]boronic acid;[2-[(5-chloropyridine-2-carbonyl)amino]-6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-4-pyridinyl]boronic acid;5-chloropyridine-2-carbonyl chloride (PubChem CID 157459952) has the molecular formula C40H51B2Cl3N10O12 and a molecular weight of 991.89 g/mol. Its IUPAC name is [2-amino-6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-4-pyridinyl]boronic acid;[2-[(5-chloropyridine-2-carbonyl)amino]-6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-4-pyridinyl]boronic acid;5-chloropyridine-2-carbonyl chloride.

Molecular Properties

Compound Name[2-amino-6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-4-pyridinyl]boronic acid;[2-[(5-chloropyridine-2-carbonyl)amino]-6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-4-pyridinyl]boronic acid;5-chloropyridine-2-carbonyl chloride
PubChem CID157459952
Molecular FormulaC40H51B2Cl3N10O12
Molecular Weight991.89 g/mol
Exact Mass990.29
IUPAC Name[2-amino-6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-4-pyridinyl]boronic acid;[2-[(5-chloropyridine-2-carbonyl)amino]-6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-4-pyridinyl]boronic acid;5-chloropyridine-2-carbonyl chloride
SMILESCC(C(=O)Nc1cc(B(O)O)cc(N)n1)N(C)C(=O)OC(C)(C)C.CC(C(=O)Nc1cc(B(O)O)cc(NC(=O)c2ccc(Cl)cn2)n1)N(C)C(=O)OC(C)(C)C.O=C(Cl)c1ccc(Cl)cn1
InChIInChI=1S/C20H25BClN5O6.C14H23BN4O5.C6H3Cl2NO/c1-11(27(5)19(30)33-20(2,3)4)17(28)25-15-8-12(21(31)32)9-16(24-15)26-18(29)14-7-6-13(22)10-23-14;1-8(19(5)13(21)24-14(2,3)4)12(20)18-11-7-9(15(22)23)6-10(16)17-11;7-4-1-2-5(6(8)10)9-3-4/h6-11,31-32H,1-5H3,(H2,24,25,26,28,29);6-8,22-23H,1-5H3,(H3,16,17,18,20);1-3H
InChIKeyBTUNJDISWDAVII-UHFFFAOYSA-N
XLogP2.91
TPSA321.95 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500991.89
LogP ≤ 52.91
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze [2-amino-6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-4-pyridinyl]boronic acid;[2-[(5-chloropyridine-2-carbonyl)amino]-6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-4-pyridinyl]boronic acid;5-chloropyridine-2-carbonyl chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-amino-6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-4-pyridinyl]boronic acid;[2-[(5-chloropyridine-2-carbonyl)amino]-6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-4-pyridinyl]boronic acid;5-chloropyridine-2-carbonyl chloride?
The IUPAC name of [2-amino-6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-4-pyridinyl]boronic acid;[2-[(5-chloropyridine-2-carbonyl)amino]-6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-4-pyridinyl]boronic acid;5-chloropyridine-2-carbonyl chloride (CID 157459952) is [2-amino-6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-4-pyridinyl]boronic acid;[2-[(5-chloropyridine-2-carbonyl)amino]-6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-4-pyridinyl]boronic acid;5-chloropyridine-2-carbonyl chloride.
What is the SMILES notation for [2-amino-6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-4-pyridinyl]boronic acid;[2-[(5-chloropyridine-2-carbonyl)amino]-6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-4-pyridinyl]boronic acid;5-chloropyridine-2-carbonyl chloride?
The canonical SMILES for [2-amino-6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-4-pyridinyl]boronic acid;[2-[(5-chloropyridine-2-carbonyl)amino]-6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-4-pyridinyl]boronic acid;5-chloropyridine-2-carbonyl chloride is CC(C(=O)Nc1cc(B(O)O)cc(N)n1)N(C)C(=O)OC(C)(C)C.CC(C(=O)Nc1cc(B(O)O)cc(NC(=O)c2ccc(Cl)cn2)n1)N(C)C(=O)OC(C)(C)C.O=C(Cl)c1ccc(Cl)cn1.
What is the InChIKey of [2-amino-6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-4-pyridinyl]boronic acid;[2-[(5-chloropyridine-2-carbonyl)amino]-6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-4-pyridinyl]boronic acid;5-chloropyridine-2-carbonyl chloride?
The InChIKey is BTUNJDISWDAVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BClN5O6.C14H23BN4O5.C6H3Cl2NO/c1-11(27(5)19(30)33-20(2,3)4)17(28)25-15-8-12(21(31)32)9-16(24-15)26-18(29)14-7-6-13(22)10-23-14;1-8(19(5)13(21)24-14(2,3)4)12(20)18-11-7-9(15(22)23)6-10(16)17-11;7-4-1-2-5(6(8)10)9-3-4/h6-11,31-32H,1-5H3,(H2,24,25,26,28,29);6-8,22-23H,1-5H3,(H3,16,17,18,20);1-3H.
What are the key properties of [2-amino-6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-4-pyridinyl]boronic acid;[2-[(5-chloropyridine-2-carbonyl)amino]-6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-4-pyridinyl]boronic acid;5-chloropyridine-2-carbonyl chloride?
[2-amino-6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-4-pyridinyl]boronic acid;[2-[(5-chloropyridine-2-carbonyl)amino]-6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-4-pyridinyl]boronic acid;5-chloropyridine-2-carbonyl chloride has a molecular weight of 991.89 g/mol, XLogP of 2.91, 11 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-4-pyridinyl]boronic acid;[2-[(5-chloropyridine-2-carbonyl)amino]-6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-4-pyridinyl]boronic acid;5-chloropyridine-2-carbonyl chloride is sourced from PubChem (CID 157459952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).