tert-butyl 2-[[6-[6-[[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-4-(pyridin-4-ylmethylcarbamoyl)-2-pyridinyl]-2-pyridinyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate

C43H60N6O9 — CID 132965885

IUPACtert-butyl 2-[[6-[6-[[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-4-(pyridin-4-ylmethylcarbamoyl)-2-pyridinyl]-2-pyridinyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate
SMILESCC(C)(C)OC(=O)CN(CC(=O)OC(C)(C)C)Cc1cccc(-c2cc(C(=O)NCc3ccncc3)cc(CN(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)n2)n1
InChIInChI=1S/C43H60N6O9/c1-40(2,3)55-35(50)25-48(26-36(51)56-41(4,5)6)23-31-14-13-15-33(46-31)34-21-30(39(54)45-22-29-16-18-44-19-17-29)20-32(47-34)24-49(27-37(52)57-42(7,8)9)28-38(53)58-43(10,11)12/h13-21H,22-28H2,1-12H3,(H,45,54)
InChIKeyKJTGIUAPVGOEBJ-UHFFFAOYSA-N
MW804.99 g/mol
LogP5.44
Rot. Bonds16

About tert-butyl 2-[[6-[6-[[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-4-(pyridin-4-ylmethylcarbamoyl)-2-pyridinyl]-2-pyridinyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate

tert-butyl 2-[[6-[6-[[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-4-(pyridin-4-ylmethylcarbamoyl)-2-pyridinyl]-2-pyridinyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate (PubChem CID 132965885) has the molecular formula C43H60N6O9 and a molecular weight of 804.99 g/mol. Its IUPAC name is tert-butyl 2-[[6-[6-[[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-4-(pyridin-4-ylmethylcarbamoyl)-2-pyridinyl]-2-pyridinyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[6-[6-[[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-4-(pyridin-4-ylmethylcarbamoyl)-2-pyridinyl]-2-pyridinyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate
PubChem CID132965885
Molecular FormulaC43H60N6O9
Molecular Weight804.99 g/mol
Exact Mass804.44
IUPAC Nametert-butyl 2-[[6-[6-[[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-4-(pyridin-4-ylmethylcarbamoyl)-2-pyridinyl]-2-pyridinyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate
SMILESCC(C)(C)OC(=O)CN(CC(=O)OC(C)(C)C)Cc1cccc(-c2cc(C(=O)NCc3ccncc3)cc(CN(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)n2)n1
InChIInChI=1S/C43H60N6O9/c1-40(2,3)55-35(50)25-48(26-36(51)56-41(4,5)6)23-31-14-13-15-33(46-31)34-21-30(39(54)45-22-29-16-18-44-19-17-29)20-32(47-34)24-49(27-37(52)57-42(7,8)9)28-38(53)58-43(10,11)12/h13-21H,22-28H2,1-12H3,(H,45,54)
InChIKeyKJTGIUAPVGOEBJ-UHFFFAOYSA-N
XLogP5.44
TPSA179.45 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500804.99
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl 2-[[6-[6-[[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-4-(pyridin-4-ylmethylcarbamoyl)-2-pyridinyl]-2-pyridinyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 2-[[6-[[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-2-pyridinyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate
CID 91140036
tert-butyl 2-[[6-[3-[4-[(4-aminophenyl)methyl]-6-[[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-2-pyridinyl]-1H-1,2,4-triazol-5-yl]-2-pyridinyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate
CID 54357420
tert-butyl 2-[[6-[4-[5-[2-(4-aminophenyl)ethynyl]furan-2-yl]-6-[6-[[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate
CID 91069035
N-(pyridin-4-ylmethyl)-5-(pyridin-4-ylmethylamino)pyridine-3-carboxamide
CID 109235489
5-hydroxy-N-(pyridin-4-ylmethyl)pyridine-3-carboxamide
CID 63864257
tert-butyl N-[[6-[cyclopropyl(pyridin-4-ylmethyl)carbamoyl]-2-pyridinyl]methyl]carbamate
CID 166313247
5-[(4-methoxyphenyl)methylamino]-N-(pyridin-4-ylmethyl)pyridine-3-carboxamide
CID 109234472
4-bromo-3-methyl-N-(pyridin-4-ylmethyl)benzamide
CID 113338678
N-(pyridin-4-ylmethyl)-4-(trifluoromethyl)benzamide
CID 12883301
4-N-benzyl-4-N-methyl-1-N-(pyridin-4-ylmethyl)benzene-1,4-dicarboxamide
CID 109047086
1-N-(2-methoxyethyl)-4-N-(pyridin-4-ylmethyl)benzene-1,4-dicarboxamide
CID 109045098
2,6-dihydroxy-N-(pyridin-4-ylmethyl)benzamide
CID 113254463

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[6-[6-[[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-4-(pyridin-4-ylmethylcarbamoyl)-2-pyridinyl]-2-pyridinyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate?
The IUPAC name of tert-butyl 2-[[6-[6-[[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-4-(pyridin-4-ylmethylcarbamoyl)-2-pyridinyl]-2-pyridinyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate (CID 132965885) is tert-butyl 2-[[6-[6-[[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-4-(pyridin-4-ylmethylcarbamoyl)-2-pyridinyl]-2-pyridinyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[6-[6-[[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-4-(pyridin-4-ylmethylcarbamoyl)-2-pyridinyl]-2-pyridinyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[6-[6-[[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-4-(pyridin-4-ylmethylcarbamoyl)-2-pyridinyl]-2-pyridinyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate is CC(C)(C)OC(=O)CN(CC(=O)OC(C)(C)C)Cc1cccc(-c2cc(C(=O)NCc3ccncc3)cc(CN(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)n2)n1.
What is the InChIKey of tert-butyl 2-[[6-[6-[[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-4-(pyridin-4-ylmethylcarbamoyl)-2-pyridinyl]-2-pyridinyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate?
The InChIKey is KJTGIUAPVGOEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H60N6O9/c1-40(2,3)55-35(50)25-48(26-36(51)56-41(4,5)6)23-31-14-13-15-33(46-31)34-21-30(39(54)45-22-29-16-18-44-19-17-29)20-32(47-34)24-49(27-37(52)57-42(7,8)9)28-38(53)58-43(10,11)12/h13-21H,22-28H2,1-12H3,(H,45,54).
What are the key properties of tert-butyl 2-[[6-[6-[[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-4-(pyridin-4-ylmethylcarbamoyl)-2-pyridinyl]-2-pyridinyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate?
tert-butyl 2-[[6-[6-[[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-4-(pyridin-4-ylmethylcarbamoyl)-2-pyridinyl]-2-pyridinyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate has a molecular weight of 804.99 g/mol, XLogP of 5.44, 16 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[6-[6-[[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-4-(pyridin-4-ylmethylcarbamoyl)-2-pyridinyl]-2-pyridinyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate is sourced from PubChem (CID 132965885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).