3-[benzyl(2-carboxyethyl)amino]propanoic acid;2-[benzyl(carboxymethyl)amino]acetic acid;2-[carboxymethyl(methyl)amino]acetic acid;6-methyl-N-(6-methylpyridine-2-carbonyl)pyridine-2-carboxamide;N-(pyridine-2-carbonyl)pyridine-2-carboxamide;1-(pyridin-2-ylmethyl)pyrazole-3-carboxylic acid;N-(pyridin-2-ylmethyl)pyridine-2-carboxamide;2-[[3-(pyridin-2-ylmethyl)-1H-1,2,4-triazol-5-yl]methyl]pyridine;N-pyridin-2-ylsulfonylpyridine-2-carboxamide;N-pyridin-2-ylsulfonylpyridine-2-sulfonamide

C112H112N26O26S3 — CID 159824164

IUPAC3-[benzyl(2-carboxyethyl)amino]propanoic acid;2-[benzyl(carboxymethyl)amino]acetic acid;2-[carboxymethyl(methyl)amino]acetic acid;6-methyl-N-(6-methylpyridine-2-carbonyl)pyridine-2-carboxamide;N-(pyridine-2-carbonyl)pyridine-2-carboxamide;1-(pyridin-2-ylmethyl)pyrazole-3-carboxylic acid;N-(pyridin-2-ylmethyl)pyridine-2-carboxamide;2-[[3-(pyridin-2-ylmethyl)-1H-1,2,4-triazol-5-yl]methyl]pyridine;N-pyridin-2-ylsulfonylpyridine-2-carboxamide;N-pyridin-2-ylsulfonylpyridine-2-sulfonamide
SMILESCN(CC(=O)O)CC(=O)O.Cc1cccc(C(=O)NC(=O)c2cccc(C)n2)n1.O=C(NC(=O)c1ccccn1)c1ccccn1.O=C(NCc1ccccn1)c1ccccn1.O=C(NS(=O)(=O)c1ccccn1)c1ccccn1.O=C(O)CCN(CCC(=O)O)Cc1ccccc1.O=C(O)CN(CC(=O)O)Cc1ccccc1.O=C(O)c1ccn(Cc2ccccn2)n1.O=S(=O)(NS(=O)(=O)c1ccccn1)c1ccccn1.c1ccc(Cc2n[nH]c(Cc3ccccn3)n2)nc1
InChIInChI=1S/C14H13N5.C14H13N3O2.C13H17NO4.C12H9N3O2.C12H11N3O.C11H9N3O3S.C11H13NO4.C10H9N3O4S2.C10H9N3O2.C5H9NO4/c1-3-7-15-11(5-1)9-13-17-14(19-18-13)10-12-6-2-4-8-16-12;1-9-5-3-7-11(15-9)13(18)17-14(19)12-8-4-6-10(2)16-12;15-12(16)6-8-14(9-7-13(17)18)10-11-4-2-1-3-5-11;16-11(9-5-1-3-7-13-9)15-12(17)10-6-2-4-8-14-10;16-12(11-6-2-4-8-14-11)15-9-10-5-1-3-7-13-10;15-11(9-5-1-3-7-12-9)14-18(16,17)10-6-2-4-8-13-10;13-10(14)7-12(8-11(15)16)6-9-4-2-1-3-5-9;14-18(15,9-5-1-3-7-11-9)13-19(16,17)10-6-2-4-8-12-10;14-10(15)9-4-6-13(12-9)7-8-3-1-2-5-11-8;1-6(2-4(7)8)3-5(9)10/h1-8H,9-10H2,(H,17,18,19);3-8H,1-2H3,(H,17,18,19);1-5H,6-10H2,(H,15,16)(H,17,18);1-8H,(H,15,16,17);1-8H,9H2,(H,15,16);1-8H,(H,14,15);1-5H,6-8H2,(H,13,14)(H,15,16);1-8,13H;1-6H,7H2,(H,14,15);2-3H2,1H3,(H,7,8)(H,9,10)
InChIKeyNMPQJKHZQIJYKO-UHFFFAOYSA-N
MW2334.48 g/mol
LogP8.84
Rot. Bonds39

About 3-[benzyl(2-carboxyethyl)amino]propanoic acid;2-[benzyl(carboxymethyl)amino]acetic acid;2-[carboxymethyl(methyl)amino]acetic acid;6-methyl-N-(6-methylpyridine-2-carbonyl)pyridine-2-carboxamide;N-(pyridine-2-carbonyl)pyridine-2-carboxamide;1-(pyridin-2-ylmethyl)pyrazole-3-carboxylic acid;N-(pyridin-2-ylmethyl)pyridine-2-carboxamide;2-[[3-(pyridin-2-ylmethyl)-1H-1,2,4-triazol-5-yl]methyl]pyridine;N-pyridin-2-ylsulfonylpyridine-2-carboxamide;N-pyridin-2-ylsulfonylpyridine-2-sulfonamide

3-[benzyl(2-carboxyethyl)amino]propanoic acid;2-[benzyl(carboxymethyl)amino]acetic acid;2-[carboxymethyl(methyl)amino]acetic acid;6-methyl-N-(6-methylpyridine-2-carbonyl)pyridine-2-carboxamide;N-(pyridine-2-carbonyl)pyridine-2-carboxamide;1-(pyridin-2-ylmethyl)pyrazole-3-carboxylic acid;N-(pyridin-2-ylmethyl)pyridine-2-carboxamide;2-[[3-(pyridin-2-ylmethyl)-1H-1,2,4-triazol-5-yl]methyl]pyridine;N-pyridin-2-ylsulfonylpyridine-2-carboxamide;N-pyridin-2-ylsulfonylpyridine-2-sulfonamide (PubChem CID 159824164) has the molecular formula C112H112N26O26S3 and a molecular weight of 2334.48 g/mol. Its IUPAC name is 3-[benzyl(2-carboxyethyl)amino]propanoic acid;2-[benzyl(carboxymethyl)amino]acetic acid;2-[carboxymethyl(methyl)amino]acetic acid;6-methyl-N-(6-methylpyridine-2-carbonyl)pyridine-2-carboxamide;N-(pyridine-2-carbonyl)pyridine-2-carboxamide;1-(pyridin-2-ylmethyl)pyrazole-3-carboxylic acid;N-(pyridin-2-ylmethyl)pyridine-2-carboxamide;2-[[3-(pyridin-2-ylmethyl)-1H-1,2,4-triazol-5-yl]methyl]pyridine;N-pyridin-2-ylsulfonylpyridine-2-carboxamide;N-pyridin-2-ylsulfonylpyridine-2-sulfonamide.

Molecular Properties

Compound Name3-[benzyl(2-carboxyethyl)amino]propanoic acid;2-[benzyl(carboxymethyl)amino]acetic acid;2-[carboxymethyl(methyl)amino]acetic acid;6-methyl-N-(6-methylpyridine-2-carbonyl)pyridine-2-carboxamide;N-(pyridine-2-carbonyl)pyridine-2-carboxamide;1-(pyridin-2-ylmethyl)pyrazole-3-carboxylic acid;N-(pyridin-2-ylmethyl)pyridine-2-carboxamide;2-[[3-(pyridin-2-ylmethyl)-1H-1,2,4-triazol-5-yl]methyl]pyridine;N-pyridin-2-ylsulfonylpyridine-2-carboxamide;N-pyridin-2-ylsulfonylpyridine-2-sulfonamide
PubChem CID159824164
Molecular FormulaC112H112N26O26S3
Molecular Weight2334.48 g/mol
Exact Mass2332.74
IUPAC Name3-[benzyl(2-carboxyethyl)amino]propanoic acid;2-[benzyl(carboxymethyl)amino]acetic acid;2-[carboxymethyl(methyl)amino]acetic acid;6-methyl-N-(6-methylpyridine-2-carbonyl)pyridine-2-carboxamide;N-(pyridine-2-carbonyl)pyridine-2-carboxamide;1-(pyridin-2-ylmethyl)pyrazole-3-carboxylic acid;N-(pyridin-2-ylmethyl)pyridine-2-carboxamide;2-[[3-(pyridin-2-ylmethyl)-1H-1,2,4-triazol-5-yl]methyl]pyridine;N-pyridin-2-ylsulfonylpyridine-2-carboxamide;N-pyridin-2-ylsulfonylpyridine-2-sulfonamide
SMILESCN(CC(=O)O)CC(=O)O.Cc1cccc(C(=O)NC(=O)c2cccc(C)n2)n1.O=C(NC(=O)c1ccccn1)c1ccccn1.O=C(NCc1ccccn1)c1ccccn1.O=C(NS(=O)(=O)c1ccccn1)c1ccccn1.O=C(O)CCN(CCC(=O)O)Cc1ccccc1.O=C(O)CN(CC(=O)O)Cc1ccccc1.O=C(O)c1ccn(Cc2ccccn2)n1.O=S(=O)(NS(=O)(=O)c1ccccn1)c1ccccn1.c1ccc(Cc2n[nH]c(Cc3ccccn3)n2)nc1
InChIInChI=1S/C14H13N5.C14H13N3O2.C13H17NO4.C12H9N3O2.C12H11N3O.C11H9N3O3S.C11H13NO4.C10H9N3O4S2.C10H9N3O2.C5H9NO4/c1-3-7-15-11(5-1)9-13-17-14(19-18-13)10-12-6-2-4-8-16-12;1-9-5-3-7-11(15-9)13(18)17-14(19)12-8-4-6-10(2)16-12;15-12(16)6-8-14(9-7-13(17)18)10-11-4-2-1-3-5-11;16-11(9-5-1-3-7-13-9)15-12(17)10-6-2-4-8-14-10;16-12(11-6-2-4-8-14-11)15-9-10-5-1-3-7-13-10;15-11(9-5-1-3-7-12-9)14-18(16,17)10-6-2-4-8-13-10;13-10(14)7-12(8-11(15)16)6-9-4-2-1-3-5-9;14-18(15,9-5-1-3-7-11-9)13-19(16,17)10-6-2-4-8-12-10;14-10(15)9-4-6-13(12-9)7-8-3-1-2-5-11-8;1-6(2-4(7)8)3-5(9)10/h1-8H,9-10H2,(H,17,18,19);3-8H,1-2H3,(H,17,18,19);1-5H,6-10H2,(H,15,16)(H,17,18);1-8H,(H,15,16,17);1-8H,9H2,(H,15,16);1-8H,(H,14,15);1-5H,6-8H2,(H,13,14)(H,15,16);1-8,13H;1-6H,7H2,(H,14,15);2-3H2,1H3,(H,7,8)(H,9,10)
InChIKeyNMPQJKHZQIJYKO-UHFFFAOYSA-N
XLogP8.84
TPSA762.77 Ų
H-Bond Donors13
H-Bond Acceptors39
Rotatable Bonds39
Heavy Atoms167
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002334.48
LogP ≤ 58.84
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

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

Analyze 3-[benzyl(2-carboxyethyl)amino]propanoic acid;2-[benzyl(carboxymethyl)amino]acetic acid;2-[carboxymethyl(methyl)amino]acetic acid;6-methyl-N-(6-methylpyridine-2-carbonyl)pyridine-2-carboxamide;N-(pyridine-2-carbonyl)pyridine-2-carboxamide;1-(pyridin-2-ylmethyl)pyrazole-3-carboxylic acid;N-(pyridin-2-ylmethyl)pyridine-2-carboxamide;2-[[3-(pyridin-2-ylmethyl)-1H-1,2,4-triazol-5-yl]methyl]pyridine;N-pyridin-2-ylsulfonylpyridine-2-carboxamide;N-pyridin-2-ylsulfonylpyridine-2-sulfonamide with MolForge

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Related Compounds

6-[(6-acetyl-2-pyridinyl)methyl]pyridine-2-carboxylic acid;1-[(3-carboxy-5-methylpyrazol-1-yl)methyl]-5-methylpyrazole-3-carboxylic acid;3-[2-(1-carboxypropan-2-ylideneamino)phenyl]iminobutanoic acid;6-[(6-carboxy-2-pyridinyl)methyl]pyridine-2-carboxylic acid;6-[2-(6-carboxy-2-pyridinyl)propan-2-yl]pyridine-2-carboxylic acid;2-propan-2-yl-6-[5-[[5-(6-propan-2-yl-2-pyridinyl)-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]pyridine;2-[[3-(pyridin-2-ylmethyl)-1H-1,2,4-triazol-5-yl]methyl]pyridine;6-[(6-pyridin-2-yl-2-pyridinyl)methyl]pyridine-2-carboxylic acid;6-pyridin-2-yl-N-pyridin-2-ylsulfonylpyridine-2-sulfonamide;N-pyridin-2-ylsulfonylpyridine-2-sulfonamide
CID 159208186

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl(2-carboxyethyl)amino]propanoic acid;2-[benzyl(carboxymethyl)amino]acetic acid;2-[carboxymethyl(methyl)amino]acetic acid;6-methyl-N-(6-methylpyridine-2-carbonyl)pyridine-2-carboxamide;N-(pyridine-2-carbonyl)pyridine-2-carboxamide;1-(pyridin-2-ylmethyl)pyrazole-3-carboxylic acid;N-(pyridin-2-ylmethyl)pyridine-2-carboxamide;2-[[3-(pyridin-2-ylmethyl)-1H-1,2,4-triazol-5-yl]methyl]pyridine;N-pyridin-2-ylsulfonylpyridine-2-carboxamide;N-pyridin-2-ylsulfonylpyridine-2-sulfonamide?
The IUPAC name of 3-[benzyl(2-carboxyethyl)amino]propanoic acid;2-[benzyl(carboxymethyl)amino]acetic acid;2-[carboxymethyl(methyl)amino]acetic acid;6-methyl-N-(6-methylpyridine-2-carbonyl)pyridine-2-carboxamide;N-(pyridine-2-carbonyl)pyridine-2-carboxamide;1-(pyridin-2-ylmethyl)pyrazole-3-carboxylic acid;N-(pyridin-2-ylmethyl)pyridine-2-carboxamide;2-[[3-(pyridin-2-ylmethyl)-1H-1,2,4-triazol-5-yl]methyl]pyridine;N-pyridin-2-ylsulfonylpyridine-2-carboxamide;N-pyridin-2-ylsulfonylpyridine-2-sulfonamide (CID 159824164) is 3-[benzyl(2-carboxyethyl)amino]propanoic acid;2-[benzyl(carboxymethyl)amino]acetic acid;2-[carboxymethyl(methyl)amino]acetic acid;6-methyl-N-(6-methylpyridine-2-carbonyl)pyridine-2-carboxamide;N-(pyridine-2-carbonyl)pyridine-2-carboxamide;1-(pyridin-2-ylmethyl)pyrazole-3-carboxylic acid;N-(pyridin-2-ylmethyl)pyridine-2-carboxamide;2-[[3-(pyridin-2-ylmethyl)-1H-1,2,4-triazol-5-yl]methyl]pyridine;N-pyridin-2-ylsulfonylpyridine-2-carboxamide;N-pyridin-2-ylsulfonylpyridine-2-sulfonamide.
What is the SMILES notation for 3-[benzyl(2-carboxyethyl)amino]propanoic acid;2-[benzyl(carboxymethyl)amino]acetic acid;2-[carboxymethyl(methyl)amino]acetic acid;6-methyl-N-(6-methylpyridine-2-carbonyl)pyridine-2-carboxamide;N-(pyridine-2-carbonyl)pyridine-2-carboxamide;1-(pyridin-2-ylmethyl)pyrazole-3-carboxylic acid;N-(pyridin-2-ylmethyl)pyridine-2-carboxamide;2-[[3-(pyridin-2-ylmethyl)-1H-1,2,4-triazol-5-yl]methyl]pyridine;N-pyridin-2-ylsulfonylpyridine-2-carboxamide;N-pyridin-2-ylsulfonylpyridine-2-sulfonamide?
The canonical SMILES for 3-[benzyl(2-carboxyethyl)amino]propanoic acid;2-[benzyl(carboxymethyl)amino]acetic acid;2-[carboxymethyl(methyl)amino]acetic acid;6-methyl-N-(6-methylpyridine-2-carbonyl)pyridine-2-carboxamide;N-(pyridine-2-carbonyl)pyridine-2-carboxamide;1-(pyridin-2-ylmethyl)pyrazole-3-carboxylic acid;N-(pyridin-2-ylmethyl)pyridine-2-carboxamide;2-[[3-(pyridin-2-ylmethyl)-1H-1,2,4-triazol-5-yl]methyl]pyridine;N-pyridin-2-ylsulfonylpyridine-2-carboxamide;N-pyridin-2-ylsulfonylpyridine-2-sulfonamide is CN(CC(=O)O)CC(=O)O.Cc1cccc(C(=O)NC(=O)c2cccc(C)n2)n1.O=C(NC(=O)c1ccccn1)c1ccccn1.O=C(NCc1ccccn1)c1ccccn1.O=C(NS(=O)(=O)c1ccccn1)c1ccccn1.O=C(O)CCN(CCC(=O)O)Cc1ccccc1.O=C(O)CN(CC(=O)O)Cc1ccccc1.O=C(O)c1ccn(Cc2ccccn2)n1.O=S(=O)(NS(=O)(=O)c1ccccn1)c1ccccn1.c1ccc(Cc2n[nH]c(Cc3ccccn3)n2)nc1.
What is the InChIKey of 3-[benzyl(2-carboxyethyl)amino]propanoic acid;2-[benzyl(carboxymethyl)amino]acetic acid;2-[carboxymethyl(methyl)amino]acetic acid;6-methyl-N-(6-methylpyridine-2-carbonyl)pyridine-2-carboxamide;N-(pyridine-2-carbonyl)pyridine-2-carboxamide;1-(pyridin-2-ylmethyl)pyrazole-3-carboxylic acid;N-(pyridin-2-ylmethyl)pyridine-2-carboxamide;2-[[3-(pyridin-2-ylmethyl)-1H-1,2,4-triazol-5-yl]methyl]pyridine;N-pyridin-2-ylsulfonylpyridine-2-carboxamide;N-pyridin-2-ylsulfonylpyridine-2-sulfonamide?
The InChIKey is NMPQJKHZQIJYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5.C14H13N3O2.C13H17NO4.C12H9N3O2.C12H11N3O.C11H9N3O3S.C11H13NO4.C10H9N3O4S2.C10H9N3O2.C5H9NO4/c1-3-7-15-11(5-1)9-13-17-14(19-18-13)10-12-6-2-4-8-16-12;1-9-5-3-7-11(15-9)13(18)17-14(19)12-8-4-6-10(2)16-12;15-12(16)6-8-14(9-7-13(17)18)10-11-4-2-1-3-5-11;16-11(9-5-1-3-7-13-9)15-12(17)10-6-2-4-8-14-10;16-12(11-6-2-4-8-14-11)15-9-10-5-1-3-7-13-10;15-11(9-5-1-3-7-12-9)14-18(16,17)10-6-2-4-8-13-10;13-10(14)7-12(8-11(15)16)6-9-4-2-1-3-5-9;14-18(15,9-5-1-3-7-11-9)13-19(16,17)10-6-2-4-8-12-10;14-10(15)9-4-6-13(12-9)7-8-3-1-2-5-11-8;1-6(2-4(7)8)3-5(9)10/h1-8H,9-10H2,(H,17,18,19);3-8H,1-2H3,(H,17,18,19);1-5H,6-10H2,(H,15,16)(H,17,18);1-8H,(H,15,16,17);1-8H,9H2,(H,15,16);1-8H,(H,14,15);1-5H,6-8H2,(H,13,14)(H,15,16);1-8,13H;1-6H,7H2,(H,14,15);2-3H2,1H3,(H,7,8)(H,9,10).
What are the key properties of 3-[benzyl(2-carboxyethyl)amino]propanoic acid;2-[benzyl(carboxymethyl)amino]acetic acid;2-[carboxymethyl(methyl)amino]acetic acid;6-methyl-N-(6-methylpyridine-2-carbonyl)pyridine-2-carboxamide;N-(pyridine-2-carbonyl)pyridine-2-carboxamide;1-(pyridin-2-ylmethyl)pyrazole-3-carboxylic acid;N-(pyridin-2-ylmethyl)pyridine-2-carboxamide;2-[[3-(pyridin-2-ylmethyl)-1H-1,2,4-triazol-5-yl]methyl]pyridine;N-pyridin-2-ylsulfonylpyridine-2-carboxamide;N-pyridin-2-ylsulfonylpyridine-2-sulfonamide?
3-[benzyl(2-carboxyethyl)amino]propanoic acid;2-[benzyl(carboxymethyl)amino]acetic acid;2-[carboxymethyl(methyl)amino]acetic acid;6-methyl-N-(6-methylpyridine-2-carbonyl)pyridine-2-carboxamide;N-(pyridine-2-carbonyl)pyridine-2-carboxamide;1-(pyridin-2-ylmethyl)pyrazole-3-carboxylic acid;N-(pyridin-2-ylmethyl)pyridine-2-carboxamide;2-[[3-(pyridin-2-ylmethyl)-1H-1,2,4-triazol-5-yl]methyl]pyridine;N-pyridin-2-ylsulfonylpyridine-2-carboxamide;N-pyridin-2-ylsulfonylpyridine-2-sulfonamide has a molecular weight of 2334.48 g/mol, XLogP of 8.84, 39 rotatable bonds, 13 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl(2-carboxyethyl)amino]propanoic acid;2-[benzyl(carboxymethyl)amino]acetic acid;2-[carboxymethyl(methyl)amino]acetic acid;6-methyl-N-(6-methylpyridine-2-carbonyl)pyridine-2-carboxamide;N-(pyridine-2-carbonyl)pyridine-2-carboxamide;1-(pyridin-2-ylmethyl)pyrazole-3-carboxylic acid;N-(pyridin-2-ylmethyl)pyridine-2-carboxamide;2-[[3-(pyridin-2-ylmethyl)-1H-1,2,4-triazol-5-yl]methyl]pyridine;N-pyridin-2-ylsulfonylpyridine-2-carboxamide;N-pyridin-2-ylsulfonylpyridine-2-sulfonamide is sourced from PubChem (CID 159824164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).