methyl 2-[[6-(cyclobutylmethylcarbamoyl)-5-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]-2-pyridinyl]oxy]acetate

C28H28N6O5 — CID 16737680

IUPACmethyl 2-[[6-(cyclobutylmethylcarbamoyl)-5-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]-2-pyridinyl]oxy]acetate
SMILESCOC(=O)COc1ccc(NC(=O)c2ccc(Cn3ccnn3)c3ccccc23)c(C(=O)NCC2CCC2)n1
InChIInChI=1S/C28H28N6O5/c1-38-25(35)17-39-24-12-11-23(26(32-24)28(37)29-15-18-5-4-6-18)31-27(36)22-10-9-19(16-34-14-13-30-33-34)20-7-2-3-8-21(20)22/h2-3,7-14,18H,4-6,15-17H2,1H3,(H,29,37)(H,31,36)
InChIKeyAYSCQCVQPFOTAJ-UHFFFAOYSA-N
MW528.57 g/mol
LogP3.21
Rot. Bonds10

About methyl 2-[[6-(cyclobutylmethylcarbamoyl)-5-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]-2-pyridinyl]oxy]acetate

methyl 2-[[6-(cyclobutylmethylcarbamoyl)-5-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]-2-pyridinyl]oxy]acetate (PubChem CID 16737680) has the molecular formula C28H28N6O5 and a molecular weight of 528.57 g/mol. Its IUPAC name is methyl 2-[[6-(cyclobutylmethylcarbamoyl)-5-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]-2-pyridinyl]oxy]acetate.

Molecular Properties

Compound Namemethyl 2-[[6-(cyclobutylmethylcarbamoyl)-5-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]-2-pyridinyl]oxy]acetate
PubChem CID16737680
Molecular FormulaC28H28N6O5
Molecular Weight528.57 g/mol
Exact Mass528.21
IUPAC Namemethyl 2-[[6-(cyclobutylmethylcarbamoyl)-5-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]-2-pyridinyl]oxy]acetate
SMILESCOC(=O)COc1ccc(NC(=O)c2ccc(Cn3ccnn3)c3ccccc23)c(C(=O)NCC2CCC2)n1
InChIInChI=1S/C28H28N6O5/c1-38-25(35)17-39-24-12-11-23(26(32-24)28(37)29-15-18-5-4-6-18)31-27(36)22-10-9-19(16-34-14-13-30-33-34)20-7-2-3-8-21(20)22/h2-3,7-14,18H,4-6,15-17H2,1H3,(H,29,37)(H,31,36)
InChIKeyAYSCQCVQPFOTAJ-UHFFFAOYSA-N
XLogP3.21
TPSA137.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.57
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6-(cyclobutylmethylcarbamoyl)-5-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]-2-pyridinyl]oxy]acetate?
The IUPAC name of methyl 2-[[6-(cyclobutylmethylcarbamoyl)-5-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]-2-pyridinyl]oxy]acetate (CID 16737680) is methyl 2-[[6-(cyclobutylmethylcarbamoyl)-5-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]-2-pyridinyl]oxy]acetate.
What is the SMILES notation for methyl 2-[[6-(cyclobutylmethylcarbamoyl)-5-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]-2-pyridinyl]oxy]acetate?
The canonical SMILES for methyl 2-[[6-(cyclobutylmethylcarbamoyl)-5-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]-2-pyridinyl]oxy]acetate is COC(=O)COc1ccc(NC(=O)c2ccc(Cn3ccnn3)c3ccccc23)c(C(=O)NCC2CCC2)n1.
What is the InChIKey of methyl 2-[[6-(cyclobutylmethylcarbamoyl)-5-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]-2-pyridinyl]oxy]acetate?
The InChIKey is AYSCQCVQPFOTAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O5/c1-38-25(35)17-39-24-12-11-23(26(32-24)28(37)29-15-18-5-4-6-18)31-27(36)22-10-9-19(16-34-14-13-30-33-34)20-7-2-3-8-21(20)22/h2-3,7-14,18H,4-6,15-17H2,1H3,(H,29,37)(H,31,36).
What are the key properties of methyl 2-[[6-(cyclobutylmethylcarbamoyl)-5-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]-2-pyridinyl]oxy]acetate?
methyl 2-[[6-(cyclobutylmethylcarbamoyl)-5-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]-2-pyridinyl]oxy]acetate has a molecular weight of 528.57 g/mol, XLogP of 3.21, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[6-(cyclobutylmethylcarbamoyl)-5-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]-2-pyridinyl]oxy]acetate is sourced from PubChem (CID 16737680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).