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

C53H64N6O9 — CID 91069035

About 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

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 (PubChem CID 91069035) has the molecular formula C53H64N6O9 and a molecular weight of 929.13 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 91069035
• Molecular Formula: C53H64N6O9
• Molecular Weight: 929.13 g/mol
• Exact Mass: 928.47
• IUPAC Name: 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
• SMILES: CC(C)(C)OC(=O)CN(CC(=O)OC(C)(C)C)Cc1cccc(-c2cc(-c3ccc(C#Cc4ccc(N)cc4)o3)cc(-c3cccc(CN(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)n3)n2)n1
• InChI: InChI=1S/C53H64N6O9/c1-50(2,3)65-46(60)31-58(32-47(61)66-51(4,5)6)29-38-15-13-17-41(55-38)43-27-36(45-26-25-40(64-45)24-21-35-19-22-37(54)23-20-35)28-44(57-43)42-18-14-16-39(56-42)30-59(33-48(62)67-52(7,8)9)34-49(63)68-53(10,11)12/h13-20,22-23,25-28H,29-34,54H2,1-12H3
• InChIKey: BDUGLEDUCRVBCO-UHFFFAOYSA-N
• XLogP: 8.42
• TPSA: 189.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	929.13
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)(C)OC(=O)CN(CC(=O)OC(C)(C)C)Cc1cccc(-c2cc(-c3ccc(C#Cc4ccc(N)cc4)o3)cc(-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-[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?

The InChIKey is BDUGLEDUCRVBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H64N6O9/c1-50(2,3)65-46(60)31-58(32-47(61)66-51(4,5)6)29-38-15-13-17-41(55-38)43-27-36(45-26-25-40(64-45)24-21-35-19-22-37(54)23-20-35)28-44(57-43)42-18-14-16-39(56-42)30-59(33-48(62)67-52(7,8)9)34-49(63)68-53(10,11)12/h13-20,22-23,25-28H,29-34,54H2,1-12H3.

What are the key properties of 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?

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 has a molecular weight of 929.13 g/mol, XLogP of 8.42, 15 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 91069035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).