2-[bis[[6-(6-carboxy-2-pyridinyl)-2-pyridinyl]methyl]amino]propanedioic acid;2-bromo-6-[6-(bromomethyl)-2-pyridinyl]pyridine;dimethyl 2-aminopropanedioate;dimethyl 2-[bis[[6-(6-bromo-2-pyridinyl)-2-pyridinyl]methyl]amino]propanedioate;dimethyl 2-[bis[[6-(6-ethoxycarbonyl-2-pyridinyl)-2-pyridinyl]methyl]amino]propanedioate;hydrochloride

C103H95Br4ClN18O24 — CID 158546671

IUPAC2-[bis[[6-(6-carboxy-2-pyridinyl)-2-pyridinyl]methyl]amino]propanedioic acid;2-bromo-6-[6-(bromomethyl)-2-pyridinyl]pyridine;dimethyl 2-aminopropanedioate;dimethyl 2-[bis[[6-(6-bromo-2-pyridinyl)-2-pyridinyl]methyl]amino]propanedioate;dimethyl 2-[bis[[6-(6-ethoxycarbonyl-2-pyridinyl)-2-pyridinyl]methyl]amino]propanedioate;hydrochloride
SMILESBrCc1cccc(-c2cccc(Br)n2)n1.CCOC(=O)c1cccc(-c2cccc(CN(Cc3cccc(-c4cccc(C(=O)OCC)n4)n3)C(C(=O)OC)C(=O)OC)n2)n1.COC(=O)C(C(=O)OC)N(Cc1cccc(-c2cccc(Br)n2)n1)Cc1cccc(-c2cccc(Br)n2)n1.COC(=O)C(N)C(=O)OC.Cl.O=C(O)c1cccc(-c2cccc(CN(Cc3cccc(-c4cccc(C(=O)O)n4)n3)C(C(=O)O)C(=O)O)n2)n1
InChIInChI=1S/C33H33N5O8.C27H23Br2N5O4.C27H21N5O8.C11H8Br2N2.C5H9NO4.ClH/c1-5-45-30(39)27-17-9-15-25(36-27)23-13-7-11-21(34-23)19-38(29(32(41)43-3)33(42)44-4)20-22-12-8-14-24(35-22)26-16-10-18-28(37-26)31(40)46-6-2;1-37-26(35)25(27(36)38-2)34(15-17-7-3-9-19(30-17)21-11-5-13-23(28)32-21)16-18-8-4-10-20(31-18)22-12-6-14-24(29)33-22;33-24(34)21-11-3-9-19(30-21)17-7-1-5-15(28-17)13-32(23(26(37)38)27(39)40)14-16-6-2-8-18(29-16)20-10-4-12-22(31-20)25(35)36;12-7-8-3-1-4-9(14-8)10-5-2-6-11(13)15-10;1-9-4(7)3(6)5(8)10-2;/h7-18,29H,5-6,19-20H2,1-4H3;3-14,25H,15-16H2,1-2H3;1-12,23H,13-14H2,(H,33,34)(H,35,36)(H,37,38)(H,39,40);1-6H,7H2;3H,6H2,1-2H3;1H
InChIKeyCWZYQKCRUJFWLI-UHFFFAOYSA-N
MW2324.06 g/mol
LogP13.93
Rot. Bonds37

About 2-[bis[[6-(6-carboxy-2-pyridinyl)-2-pyridinyl]methyl]amino]propanedioic acid;2-bromo-6-[6-(bromomethyl)-2-pyridinyl]pyridine;dimethyl 2-aminopropanedioate;dimethyl 2-[bis[[6-(6-bromo-2-pyridinyl)-2-pyridinyl]methyl]amino]propanedioate;dimethyl 2-[bis[[6-(6-ethoxycarbonyl-2-pyridinyl)-2-pyridinyl]methyl]amino]propanedioate;hydrochloride

2-[bis[[6-(6-carboxy-2-pyridinyl)-2-pyridinyl]methyl]amino]propanedioic acid;2-bromo-6-[6-(bromomethyl)-2-pyridinyl]pyridine;dimethyl 2-aminopropanedioate;dimethyl 2-[bis[[6-(6-bromo-2-pyridinyl)-2-pyridinyl]methyl]amino]propanedioate;dimethyl 2-[bis[[6-(6-ethoxycarbonyl-2-pyridinyl)-2-pyridinyl]methyl]amino]propanedioate;hydrochloride (PubChem CID 158546671) has the molecular formula C103H95Br4ClN18O24 and a molecular weight of 2324.06 g/mol. Its IUPAC name is 2-[bis[[6-(6-carboxy-2-pyridinyl)-2-pyridinyl]methyl]amino]propanedioic acid;2-bromo-6-[6-(bromomethyl)-2-pyridinyl]pyridine;dimethyl 2-aminopropanedioate;dimethyl 2-[bis[[6-(6-bromo-2-pyridinyl)-2-pyridinyl]methyl]amino]propanedioate;dimethyl 2-[bis[[6-(6-ethoxycarbonyl-2-pyridinyl)-2-pyridinyl]methyl]amino]propanedioate;hydrochloride.

Molecular Properties

Compound Name2-[bis[[6-(6-carboxy-2-pyridinyl)-2-pyridinyl]methyl]amino]propanedioic acid;2-bromo-6-[6-(bromomethyl)-2-pyridinyl]pyridine;dimethyl 2-aminopropanedioate;dimethyl 2-[bis[[6-(6-bromo-2-pyridinyl)-2-pyridinyl]methyl]amino]propanedioate;dimethyl 2-[bis[[6-(6-ethoxycarbonyl-2-pyridinyl)-2-pyridinyl]methyl]amino]propanedioate;hydrochloride
PubChem CID158546671
Molecular FormulaC103H95Br4ClN18O24
Molecular Weight2324.06 g/mol
Exact Mass2318.32
IUPAC Name2-[bis[[6-(6-carboxy-2-pyridinyl)-2-pyridinyl]methyl]amino]propanedioic acid;2-bromo-6-[6-(bromomethyl)-2-pyridinyl]pyridine;dimethyl 2-aminopropanedioate;dimethyl 2-[bis[[6-(6-bromo-2-pyridinyl)-2-pyridinyl]methyl]amino]propanedioate;dimethyl 2-[bis[[6-(6-ethoxycarbonyl-2-pyridinyl)-2-pyridinyl]methyl]amino]propanedioate;hydrochloride
SMILESBrCc1cccc(-c2cccc(Br)n2)n1.CCOC(=O)c1cccc(-c2cccc(CN(Cc3cccc(-c4cccc(C(=O)OCC)n4)n3)C(C(=O)OC)C(=O)OC)n2)n1.COC(=O)C(C(=O)OC)N(Cc1cccc(-c2cccc(Br)n2)n1)Cc1cccc(-c2cccc(Br)n2)n1.COC(=O)C(N)C(=O)OC.Cl.O=C(O)c1cccc(-c2cccc(CN(Cc3cccc(-c4cccc(C(=O)O)n4)n3)C(C(=O)O)C(=O)O)n2)n1
InChIInChI=1S/C33H33N5O8.C27H23Br2N5O4.C27H21N5O8.C11H8Br2N2.C5H9NO4.ClH/c1-5-45-30(39)27-17-9-15-25(36-27)23-13-7-11-21(34-23)19-38(29(32(41)43-3)33(42)44-4)20-22-12-8-14-24(35-22)26-16-10-18-28(37-26)31(40)46-6-2;1-37-26(35)25(27(36)38-2)34(15-17-7-3-9-19(30-17)21-11-5-13-23(28)32-21)16-18-8-4-10-20(31-18)22-12-6-14-24(29)33-22;33-24(34)21-11-3-9-19(30-21)17-7-1-5-15(28-17)13-32(23(26(37)38)27(39)40)14-16-6-2-8-18(29-16)20-10-4-12-22(31-20)25(35)36;12-7-8-3-1-4-9(14-8)10-5-2-6-11(13)15-10;1-9-4(7)3(6)5(8)10-2;/h7-18,29H,5-6,19-20H2,1-4H3;3-14,25H,15-16H2,1-2H3;1-12,23H,13-14H2,(H,33,34)(H,35,36)(H,37,38)(H,39,40);1-6H,7H2;3H,6H2,1-2H3;1H
InChIKeyCWZYQKCRUJFWLI-UHFFFAOYSA-N
XLogP13.93
TPSA575.80 Ų
H-Bond Donors5
H-Bond Acceptors38
Rotatable Bonds37
Heavy Atoms150
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002324.06
LogP ≤ 513.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-[bis[[6-(6-carboxy-2-pyridinyl)-2-pyridinyl]methyl]amino]propanedioic acid;2-bromo-6-[6-(bromomethyl)-2-pyridinyl]pyridine;dimethyl 2-aminopropanedioate;dimethyl 2-[bis[[6-(6-bromo-2-pyridinyl)-2-pyridinyl]methyl]amino]propanedioate;dimethyl 2-[bis[[6-(6-ethoxycarbonyl-2-pyridinyl)-2-pyridinyl]methyl]amino]propanedioate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[bis[[6-(6-carboxy-2-pyridinyl)-2-pyridinyl]methyl]amino]propanedioic acid;2-bromo-6-[6-(bromomethyl)-2-pyridinyl]pyridine;dimethyl 2-aminopropanedioate;dimethyl 2-[bis[[6-(6-bromo-2-pyridinyl)-2-pyridinyl]methyl]amino]propanedioate;dimethyl 2-[bis[[6-(6-ethoxycarbonyl-2-pyridinyl)-2-pyridinyl]methyl]amino]propanedioate;hydrochloride?
The IUPAC name of 2-[bis[[6-(6-carboxy-2-pyridinyl)-2-pyridinyl]methyl]amino]propanedioic acid;2-bromo-6-[6-(bromomethyl)-2-pyridinyl]pyridine;dimethyl 2-aminopropanedioate;dimethyl 2-[bis[[6-(6-bromo-2-pyridinyl)-2-pyridinyl]methyl]amino]propanedioate;dimethyl 2-[bis[[6-(6-ethoxycarbonyl-2-pyridinyl)-2-pyridinyl]methyl]amino]propanedioate;hydrochloride (CID 158546671) is 2-[bis[[6-(6-carboxy-2-pyridinyl)-2-pyridinyl]methyl]amino]propanedioic acid;2-bromo-6-[6-(bromomethyl)-2-pyridinyl]pyridine;dimethyl 2-aminopropanedioate;dimethyl 2-[bis[[6-(6-bromo-2-pyridinyl)-2-pyridinyl]methyl]amino]propanedioate;dimethyl 2-[bis[[6-(6-ethoxycarbonyl-2-pyridinyl)-2-pyridinyl]methyl]amino]propanedioate;hydrochloride.
What is the SMILES notation for 2-[bis[[6-(6-carboxy-2-pyridinyl)-2-pyridinyl]methyl]amino]propanedioic acid;2-bromo-6-[6-(bromomethyl)-2-pyridinyl]pyridine;dimethyl 2-aminopropanedioate;dimethyl 2-[bis[[6-(6-bromo-2-pyridinyl)-2-pyridinyl]methyl]amino]propanedioate;dimethyl 2-[bis[[6-(6-ethoxycarbonyl-2-pyridinyl)-2-pyridinyl]methyl]amino]propanedioate;hydrochloride?
The canonical SMILES for 2-[bis[[6-(6-carboxy-2-pyridinyl)-2-pyridinyl]methyl]amino]propanedioic acid;2-bromo-6-[6-(bromomethyl)-2-pyridinyl]pyridine;dimethyl 2-aminopropanedioate;dimethyl 2-[bis[[6-(6-bromo-2-pyridinyl)-2-pyridinyl]methyl]amino]propanedioate;dimethyl 2-[bis[[6-(6-ethoxycarbonyl-2-pyridinyl)-2-pyridinyl]methyl]amino]propanedioate;hydrochloride is BrCc1cccc(-c2cccc(Br)n2)n1.CCOC(=O)c1cccc(-c2cccc(CN(Cc3cccc(-c4cccc(C(=O)OCC)n4)n3)C(C(=O)OC)C(=O)OC)n2)n1.COC(=O)C(C(=O)OC)N(Cc1cccc(-c2cccc(Br)n2)n1)Cc1cccc(-c2cccc(Br)n2)n1.COC(=O)C(N)C(=O)OC.Cl.O=C(O)c1cccc(-c2cccc(CN(Cc3cccc(-c4cccc(C(=O)O)n4)n3)C(C(=O)O)C(=O)O)n2)n1.
What is the InChIKey of 2-[bis[[6-(6-carboxy-2-pyridinyl)-2-pyridinyl]methyl]amino]propanedioic acid;2-bromo-6-[6-(bromomethyl)-2-pyridinyl]pyridine;dimethyl 2-aminopropanedioate;dimethyl 2-[bis[[6-(6-bromo-2-pyridinyl)-2-pyridinyl]methyl]amino]propanedioate;dimethyl 2-[bis[[6-(6-ethoxycarbonyl-2-pyridinyl)-2-pyridinyl]methyl]amino]propanedioate;hydrochloride?
The InChIKey is CWZYQKCRUJFWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N5O8.C27H23Br2N5O4.C27H21N5O8.C11H8Br2N2.C5H9NO4.ClH/c1-5-45-30(39)27-17-9-15-25(36-27)23-13-7-11-21(34-23)19-38(29(32(41)43-3)33(42)44-4)20-22-12-8-14-24(35-22)26-16-10-18-28(37-26)31(40)46-6-2;1-37-26(35)25(27(36)38-2)34(15-17-7-3-9-19(30-17)21-11-5-13-23(28)32-21)16-18-8-4-10-20(31-18)22-12-6-14-24(29)33-22;33-24(34)21-11-3-9-19(30-21)17-7-1-5-15(28-17)13-32(23(26(37)38)27(39)40)14-16-6-2-8-18(29-16)20-10-4-12-22(31-20)25(35)36;12-7-8-3-1-4-9(14-8)10-5-2-6-11(13)15-10;1-9-4(7)3(6)5(8)10-2;/h7-18,29H,5-6,19-20H2,1-4H3;3-14,25H,15-16H2,1-2H3;1-12,23H,13-14H2,(H,33,34)(H,35,36)(H,37,38)(H,39,40);1-6H,7H2;3H,6H2,1-2H3;1H.
What are the key properties of 2-[bis[[6-(6-carboxy-2-pyridinyl)-2-pyridinyl]methyl]amino]propanedioic acid;2-bromo-6-[6-(bromomethyl)-2-pyridinyl]pyridine;dimethyl 2-aminopropanedioate;dimethyl 2-[bis[[6-(6-bromo-2-pyridinyl)-2-pyridinyl]methyl]amino]propanedioate;dimethyl 2-[bis[[6-(6-ethoxycarbonyl-2-pyridinyl)-2-pyridinyl]methyl]amino]propanedioate;hydrochloride?
2-[bis[[6-(6-carboxy-2-pyridinyl)-2-pyridinyl]methyl]amino]propanedioic acid;2-bromo-6-[6-(bromomethyl)-2-pyridinyl]pyridine;dimethyl 2-aminopropanedioate;dimethyl 2-[bis[[6-(6-bromo-2-pyridinyl)-2-pyridinyl]methyl]amino]propanedioate;dimethyl 2-[bis[[6-(6-ethoxycarbonyl-2-pyridinyl)-2-pyridinyl]methyl]amino]propanedioate;hydrochloride has a molecular weight of 2324.06 g/mol, XLogP of 13.93, 37 rotatable bonds, 5 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis[[6-(6-carboxy-2-pyridinyl)-2-pyridinyl]methyl]amino]propanedioic acid;2-bromo-6-[6-(bromomethyl)-2-pyridinyl]pyridine;dimethyl 2-aminopropanedioate;dimethyl 2-[bis[[6-(6-bromo-2-pyridinyl)-2-pyridinyl]methyl]amino]propanedioate;dimethyl 2-[bis[[6-(6-ethoxycarbonyl-2-pyridinyl)-2-pyridinyl]methyl]amino]propanedioate;hydrochloride is sourced from PubChem (CID 158546671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).