tert-butyl 2-[4-[1-[(2,4-dimethoxyphenyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-(4-nitrophenyl)propan-2-yl]-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetate

C42H65N5O10 — CID 59622859

About tert-butyl 2-[4-[1-[(2,4-dimethoxyphenyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-(4-nitrophenyl)propan-2-yl]-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetate

tert-butyl 2-[4-[1-[(2,4-dimethoxyphenyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-(4-nitrophenyl)propan-2-yl]-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetate (PubChem CID 59622859) has the molecular formula C42H65N5O10 and a molecular weight of 800.01 g/mol. Its IUPAC name is tert-butyl 2-[4-[1-[(2,4-dimethoxyphenyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-(4-nitrophenyl)propan-2-yl]-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[4-[1-[(2,4-dimethoxyphenyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-(4-nitrophenyl)propan-2-yl]-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetate
• PubChem CID: 59622859
• Molecular Formula: C42H65N5O10
• Molecular Weight: 800.01 g/mol
• Exact Mass: 799.47
• IUPAC Name: tert-butyl 2-[4-[1-[(2,4-dimethoxyphenyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-(4-nitrophenyl)propan-2-yl]-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetate
• SMILES: COc1ccc(CN(CC(=O)OC(C)(C)C)CC(Cc2ccc([N+](=O)[O-])cc2)N2CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC2)c(OC)c1
• InChI: InChI=1S/C42H65N5O10/c1-40(2,3)55-37(48)28-43-18-19-44(29-38(49)56-41(4,5)6)21-23-46(22-20-43)34(24-31-12-15-33(16-13-31)47(51)52)27-45(30-39(50)57-42(7,8)9)26-32-14-17-35(53-10)25-36(32)54-11/h12-17,25,34H,18-24,26-30H2,1-11H3
• InChIKey: VCOBSAQCEANPAB-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 153.46 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.01
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[1-[(2,4-dimethoxyphenyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-(4-nitrophenyl)propan-2-yl]-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetate?

The IUPAC name of tert-butyl 2-[4-[1-[(2,4-dimethoxyphenyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-(4-nitrophenyl)propan-2-yl]-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetate (CID 59622859) is tert-butyl 2-[4-[1-[(2,4-dimethoxyphenyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-(4-nitrophenyl)propan-2-yl]-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetate.

What is the SMILES notation for tert-butyl 2-[4-[1-[(2,4-dimethoxyphenyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-(4-nitrophenyl)propan-2-yl]-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetate?

The canonical SMILES for tert-butyl 2-[4-[1-[(2,4-dimethoxyphenyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-(4-nitrophenyl)propan-2-yl]-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetate is COc1ccc(CN(CC(=O)OC(C)(C)C)CC(Cc2ccc([N+](=O)[O-])cc2)N2CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC2)c(OC)c1.

What is the InChIKey of tert-butyl 2-[4-[1-[(2,4-dimethoxyphenyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-(4-nitrophenyl)propan-2-yl]-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetate?

The InChIKey is VCOBSAQCEANPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H65N5O10/c1-40(2,3)55-37(48)28-43-18-19-44(29-38(49)56-41(4,5)6)21-23-46(22-20-43)34(24-31-12-15-33(16-13-31)47(51)52)27-45(30-39(50)57-42(7,8)9)26-32-14-17-35(53-10)25-36(32)54-11/h12-17,25,34H,18-24,26-30H2,1-11H3.

What are the key properties of tert-butyl 2-[4-[1-[(2,4-dimethoxyphenyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-(4-nitrophenyl)propan-2-yl]-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetate?

tert-butyl 2-[4-[1-[(2,4-dimethoxyphenyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-(4-nitrophenyl)propan-2-yl]-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetate has a molecular weight of 800.01 g/mol, XLogP of 4.97, 16 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-[1-[(2,4-dimethoxyphenyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-(4-nitrophenyl)propan-2-yl]-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetate is sourced from PubChem (CID 59622859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).