sodium;tert-butyl 2-amino-4-pyridin-2-ylbenzoate;tert-butyl 2-[(5-phenylpyridine-3-carbonyl)amino]-4-pyridin-2-ylbenzoate;2-[(5-phenylpyridine-3-carbonyl)amino]-4-pyridin-2-ylbenzoate

C68H59N8NaO8 — CID 158018771

IUPACsodium;tert-butyl 2-amino-4-pyridin-2-ylbenzoate;tert-butyl 2-[(5-phenylpyridine-3-carbonyl)amino]-4-pyridin-2-ylbenzoate;2-[(5-phenylpyridine-3-carbonyl)amino]-4-pyridin-2-ylbenzoate
SMILESCC(C)(C)OC(=O)c1ccc(-c2ccccn2)cc1N.CC(C)(C)OC(=O)c1ccc(-c2ccccn2)cc1NC(=O)c1cncc(-c2ccccc2)c1.O=C(Nc1cc(-c2ccccn2)ccc1C(=O)[O-])c1cncc(-c2ccccc2)c1.[Na+]
InChIInChI=1S/C28H25N3O3.C24H17N3O3.C16H18N2O2.Na/c1-28(2,3)34-27(33)23-13-12-20(24-11-7-8-14-30-24)16-25(23)31-26(32)22-15-21(17-29-18-22)19-9-5-4-6-10-19;28-23(19-12-18(14-25-15-19)16-6-2-1-3-7-16)27-22-13-17(9-10-20(22)24(29)30)21-8-4-5-11-26-21;1-16(2,3)20-15(19)12-8-7-11(10-13(12)17)14-6-4-5-9-18-14;/h4-18H,1-3H3,(H,31,32);1-15H,(H,27,28)(H,29,30);4-10H,17H2,1-3H3;/q;;;+1/p-1
InChIKeyFFUQBEBFEFJGLM-UHFFFAOYSA-M
MW1139.26 g/mol
LogP9.73
Rot. Bonds12

About sodium;tert-butyl 2-amino-4-pyridin-2-ylbenzoate;tert-butyl 2-[(5-phenylpyridine-3-carbonyl)amino]-4-pyridin-2-ylbenzoate;2-[(5-phenylpyridine-3-carbonyl)amino]-4-pyridin-2-ylbenzoate

sodium;tert-butyl 2-amino-4-pyridin-2-ylbenzoate;tert-butyl 2-[(5-phenylpyridine-3-carbonyl)amino]-4-pyridin-2-ylbenzoate;2-[(5-phenylpyridine-3-carbonyl)amino]-4-pyridin-2-ylbenzoate (PubChem CID 158018771) has the molecular formula C68H59N8NaO8 and a molecular weight of 1139.26 g/mol. Its IUPAC name is sodium;tert-butyl 2-amino-4-pyridin-2-ylbenzoate;tert-butyl 2-[(5-phenylpyridine-3-carbonyl)amino]-4-pyridin-2-ylbenzoate;2-[(5-phenylpyridine-3-carbonyl)amino]-4-pyridin-2-ylbenzoate.

Molecular Properties

Compound Namesodium;tert-butyl 2-amino-4-pyridin-2-ylbenzoate;tert-butyl 2-[(5-phenylpyridine-3-carbonyl)amino]-4-pyridin-2-ylbenzoate;2-[(5-phenylpyridine-3-carbonyl)amino]-4-pyridin-2-ylbenzoate
PubChem CID158018771
Molecular FormulaC68H59N8NaO8
Molecular Weight1139.26 g/mol
Exact Mass1138.44
IUPAC Namesodium;tert-butyl 2-amino-4-pyridin-2-ylbenzoate;tert-butyl 2-[(5-phenylpyridine-3-carbonyl)amino]-4-pyridin-2-ylbenzoate;2-[(5-phenylpyridine-3-carbonyl)amino]-4-pyridin-2-ylbenzoate
SMILESCC(C)(C)OC(=O)c1ccc(-c2ccccn2)cc1N.CC(C)(C)OC(=O)c1ccc(-c2ccccn2)cc1NC(=O)c1cncc(-c2ccccc2)c1.O=C(Nc1cc(-c2ccccn2)ccc1C(=O)[O-])c1cncc(-c2ccccc2)c1.[Na+]
InChIInChI=1S/C28H25N3O3.C24H17N3O3.C16H18N2O2.Na/c1-28(2,3)34-27(33)23-13-12-20(24-11-7-8-14-30-24)16-25(23)31-26(32)22-15-21(17-29-18-22)19-9-5-4-6-10-19;28-23(19-12-18(14-25-15-19)16-6-2-1-3-7-16)27-22-13-17(9-10-20(22)24(29)30)21-8-4-5-11-26-21;1-16(2,3)20-15(19)12-8-7-11(10-13(12)17)14-6-4-5-9-18-14;/h4-18H,1-3H3,(H,31,32);1-15H,(H,27,28)(H,29,30);4-10H,17H2,1-3H3;/q;;;+1/p-1
InChIKeyFFUQBEBFEFJGLM-UHFFFAOYSA-M
XLogP9.73
TPSA241.40 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001139.26
LogP ≤ 59.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze sodium;tert-butyl 2-amino-4-pyridin-2-ylbenzoate;tert-butyl 2-[(5-phenylpyridine-3-carbonyl)amino]-4-pyridin-2-ylbenzoate;2-[(5-phenylpyridine-3-carbonyl)amino]-4-pyridin-2-ylbenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;tert-butyl 2-amino-4-pyridin-2-ylbenzoate;tert-butyl 2-[(5-phenylpyridine-3-carbonyl)amino]-4-pyridin-2-ylbenzoate;2-[(5-phenylpyridine-3-carbonyl)amino]-4-pyridin-2-ylbenzoate?
The IUPAC name of sodium;tert-butyl 2-amino-4-pyridin-2-ylbenzoate;tert-butyl 2-[(5-phenylpyridine-3-carbonyl)amino]-4-pyridin-2-ylbenzoate;2-[(5-phenylpyridine-3-carbonyl)amino]-4-pyridin-2-ylbenzoate (CID 158018771) is sodium;tert-butyl 2-amino-4-pyridin-2-ylbenzoate;tert-butyl 2-[(5-phenylpyridine-3-carbonyl)amino]-4-pyridin-2-ylbenzoate;2-[(5-phenylpyridine-3-carbonyl)amino]-4-pyridin-2-ylbenzoate.
What is the SMILES notation for sodium;tert-butyl 2-amino-4-pyridin-2-ylbenzoate;tert-butyl 2-[(5-phenylpyridine-3-carbonyl)amino]-4-pyridin-2-ylbenzoate;2-[(5-phenylpyridine-3-carbonyl)amino]-4-pyridin-2-ylbenzoate?
The canonical SMILES for sodium;tert-butyl 2-amino-4-pyridin-2-ylbenzoate;tert-butyl 2-[(5-phenylpyridine-3-carbonyl)amino]-4-pyridin-2-ylbenzoate;2-[(5-phenylpyridine-3-carbonyl)amino]-4-pyridin-2-ylbenzoate is CC(C)(C)OC(=O)c1ccc(-c2ccccn2)cc1N.CC(C)(C)OC(=O)c1ccc(-c2ccccn2)cc1NC(=O)c1cncc(-c2ccccc2)c1.O=C(Nc1cc(-c2ccccn2)ccc1C(=O)[O-])c1cncc(-c2ccccc2)c1.[Na+].
What is the InChIKey of sodium;tert-butyl 2-amino-4-pyridin-2-ylbenzoate;tert-butyl 2-[(5-phenylpyridine-3-carbonyl)amino]-4-pyridin-2-ylbenzoate;2-[(5-phenylpyridine-3-carbonyl)amino]-4-pyridin-2-ylbenzoate?
The InChIKey is FFUQBEBFEFJGLM-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H25N3O3.C24H17N3O3.C16H18N2O2.Na/c1-28(2,3)34-27(33)23-13-12-20(24-11-7-8-14-30-24)16-25(23)31-26(32)22-15-21(17-29-18-22)19-9-5-4-6-10-19;28-23(19-12-18(14-25-15-19)16-6-2-1-3-7-16)27-22-13-17(9-10-20(22)24(29)30)21-8-4-5-11-26-21;1-16(2,3)20-15(19)12-8-7-11(10-13(12)17)14-6-4-5-9-18-14;/h4-18H,1-3H3,(H,31,32);1-15H,(H,27,28)(H,29,30);4-10H,17H2,1-3H3;/q;;;+1/p-1.
What are the key properties of sodium;tert-butyl 2-amino-4-pyridin-2-ylbenzoate;tert-butyl 2-[(5-phenylpyridine-3-carbonyl)amino]-4-pyridin-2-ylbenzoate;2-[(5-phenylpyridine-3-carbonyl)amino]-4-pyridin-2-ylbenzoate?
sodium;tert-butyl 2-amino-4-pyridin-2-ylbenzoate;tert-butyl 2-[(5-phenylpyridine-3-carbonyl)amino]-4-pyridin-2-ylbenzoate;2-[(5-phenylpyridine-3-carbonyl)amino]-4-pyridin-2-ylbenzoate has a molecular weight of 1139.26 g/mol, XLogP of 9.73, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;tert-butyl 2-amino-4-pyridin-2-ylbenzoate;tert-butyl 2-[(5-phenylpyridine-3-carbonyl)amino]-4-pyridin-2-ylbenzoate;2-[(5-phenylpyridine-3-carbonyl)amino]-4-pyridin-2-ylbenzoate is sourced from PubChem (CID 158018771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).