2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methoxyphenyl)methyl]amino]-N-(2-methylbutan-2-yl)-2-pyridin-3-ylacetamide

C28H32N6O3 — CID 3195927

IUPAC2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methoxyphenyl)methyl]amino]-N-(2-methylbutan-2-yl)-2-pyridin-3-ylacetamide
SMILESCCC(C)(C)NC(=O)C(c1cccnc1)N(Cc1ccccc1OC)C(=O)Cn1nnc2ccccc21
InChIInChI=1S/C28H32N6O3/c1-5-28(2,3)30-27(36)26(20-12-10-16-29-17-20)33(18-21-11-6-9-15-24(21)37-4)25(35)19-34-23-14-8-7-13-22(23)31-32-34/h6-17,26H,5,18-19H2,1-4H3,(H,30,36)
InChIKeyZDYUUHSAOHMLHL-UHFFFAOYSA-N
MW500.60 g/mol
LogP3.91
Rot. Bonds10

About 2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methoxyphenyl)methyl]amino]-N-(2-methylbutan-2-yl)-2-pyridin-3-ylacetamide

2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methoxyphenyl)methyl]amino]-N-(2-methylbutan-2-yl)-2-pyridin-3-ylacetamide (PubChem CID 3195927) has the molecular formula C28H32N6O3 and a molecular weight of 500.60 g/mol. Its IUPAC name is 2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methoxyphenyl)methyl]amino]-N-(2-methylbutan-2-yl)-2-pyridin-3-ylacetamide.

Molecular Properties

Compound Name2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methoxyphenyl)methyl]amino]-N-(2-methylbutan-2-yl)-2-pyridin-3-ylacetamide
PubChem CID3195927
Molecular FormulaC28H32N6O3
Molecular Weight500.60 g/mol
Exact Mass500.25
IUPAC Name2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methoxyphenyl)methyl]amino]-N-(2-methylbutan-2-yl)-2-pyridin-3-ylacetamide
SMILESCCC(C)(C)NC(=O)C(c1cccnc1)N(Cc1ccccc1OC)C(=O)Cn1nnc2ccccc21
InChIInChI=1S/C28H32N6O3/c1-5-28(2,3)30-27(36)26(20-12-10-16-29-17-20)33(18-21-11-6-9-15-24(21)37-4)25(35)19-34-23-14-8-7-13-22(23)31-32-34/h6-17,26H,5,18-19H2,1-4H3,(H,30,36)
InChIKeyZDYUUHSAOHMLHL-UHFFFAOYSA-N
XLogP3.91
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.60
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methoxyphenyl)methyl]amino]-2-(3-methoxyphenyl)-N-(2-methylbutan-2-yl)acetamide
CID 3196214
2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(2-methylbutan-2-yl)-2-pyridin-3-ylacetamide
CID 3195926
2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-N-(2-methylbutan-2-yl)-2-pyridin-3-ylacetamide
CID 3195951
2-[[2-(benzotriazol-1-yl)acetyl]-[(2-chlorophenyl)methyl]amino]-2-(4-methoxyphenyl)-N-(2-methylbutan-2-yl)acetamide
CID 3196248
2-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-2-(3-methoxyphenyl)-N-(2-methylbutan-2-yl)acetamide
CID 3196213
2-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-2-(4-methoxyphenyl)-N-(2-methylbutan-2-yl)acetamide
CID 3196249
2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-N-(2-methylbutan-2-yl)-2-pyridin-3-ylacetamide
CID 3195960
2-[[2-(benzotriazol-1-yl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylbutan-2-yl)-2-pyridin-4-ylacetamide
CID 3195976
2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-2-(3-methoxyphenyl)-N-(2-methylbutan-2-yl)acetamide
CID 3196219
2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethylanilino)-N-(2-methylbutan-2-yl)-2-pyridin-3-ylacetamide
CID 3195962
2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-(2-methylbutan-2-yl)-2-pyridin-3-ylacetamide
CID 3195945
2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(2-methoxyethyl)-2-pyridin-3-ylacetamide
CID 3212185

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methoxyphenyl)methyl]amino]-N-(2-methylbutan-2-yl)-2-pyridin-3-ylacetamide?
The IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methoxyphenyl)methyl]amino]-N-(2-methylbutan-2-yl)-2-pyridin-3-ylacetamide (CID 3195927) is 2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methoxyphenyl)methyl]amino]-N-(2-methylbutan-2-yl)-2-pyridin-3-ylacetamide.
What is the SMILES notation for 2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methoxyphenyl)methyl]amino]-N-(2-methylbutan-2-yl)-2-pyridin-3-ylacetamide?
The canonical SMILES for 2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methoxyphenyl)methyl]amino]-N-(2-methylbutan-2-yl)-2-pyridin-3-ylacetamide is CCC(C)(C)NC(=O)C(c1cccnc1)N(Cc1ccccc1OC)C(=O)Cn1nnc2ccccc21.
What is the InChIKey of 2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methoxyphenyl)methyl]amino]-N-(2-methylbutan-2-yl)-2-pyridin-3-ylacetamide?
The InChIKey is ZDYUUHSAOHMLHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O3/c1-5-28(2,3)30-27(36)26(20-12-10-16-29-17-20)33(18-21-11-6-9-15-24(21)37-4)25(35)19-34-23-14-8-7-13-22(23)31-32-34/h6-17,26H,5,18-19H2,1-4H3,(H,30,36).
What are the key properties of 2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methoxyphenyl)methyl]amino]-N-(2-methylbutan-2-yl)-2-pyridin-3-ylacetamide?
2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methoxyphenyl)methyl]amino]-N-(2-methylbutan-2-yl)-2-pyridin-3-ylacetamide has a molecular weight of 500.60 g/mol, XLogP of 3.91, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methoxyphenyl)methyl]amino]-N-(2-methylbutan-2-yl)-2-pyridin-3-ylacetamide is sourced from PubChem (CID 3195927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).