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

C45H62N8O8 — CID 54357420

About 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

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 (PubChem CID 54357420) has the molecular formula C45H62N8O8 and a molecular weight of 843.04 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 54357420
• Molecular Formula: C45H62N8O8
• Molecular Weight: 843.04 g/mol
• Exact Mass: 842.47
• IUPAC Name: 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
• SMILES: CC(C)(C)OC(=O)CN(CC(=O)OC(C)(C)C)Cc1cc(Cc2ccc(N)cc2)cc(-c2n[nH]c(-c3cccc(CN(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)n3)n2)n1
• InChI: InChI=1S/C45H62N8O8/c1-42(2,3)58-36(54)25-52(26-37(55)59-43(4,5)6)23-32-14-13-15-34(47-32)40-49-41(51-50-40)35-22-30(20-29-16-18-31(46)19-17-29)21-33(48-35)24-53(27-38(56)60-44(7,8)9)28-39(57)61-45(10,11)12/h13-19,21-22H,20,23-28,46H2,1-12H3,(H,49,50,51)
• InChIKey: UKCAMMQXYQDAHS-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 205.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	843.04
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)(C)OC(=O)CN(CC(=O)OC(C)(C)C)Cc1cc(Cc2ccc(N)cc2)cc(-c2n[nH]c(-c3cccc(CN(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)n3)n2)n1.

What is the InChIKey of 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?

The InChIKey is UKCAMMQXYQDAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H62N8O8/c1-42(2,3)58-36(54)25-52(26-37(55)59-43(4,5)6)23-32-14-13-15-34(47-32)40-49-41(51-50-40)35-22-30(20-29-16-18-31(46)19-17-29)21-33(48-35)24-53(27-38(56)60-44(7,8)9)28-39(57)61-45(10,11)12/h13-19,21-22H,20,23-28,46H2,1-12H3,(H,49,50,51).

What are the key properties of 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?

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 has a molecular weight of 843.04 g/mol, XLogP of 6.07, 16 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 54357420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).