tert-butyl 2-[4-[2-[(4-aminophenyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetate

C33H57N5O6 — CID 59622792

About tert-butyl 2-[4-[2-[(4-aminophenyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetate

tert-butyl 2-[4-[2-[(4-aminophenyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetate (PubChem CID 59622792) has the molecular formula C33H57N5O6 and a molecular weight of 619.85 g/mol. Its IUPAC name is tert-butyl 2-[4-[2-[(4-aminophenyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[4-[2-[(4-aminophenyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetate
• PubChem CID: 59622792
• Molecular Formula: C33H57N5O6
• Molecular Weight: 619.85 g/mol
• Exact Mass: 619.43
• IUPAC Name: tert-butyl 2-[4-[2-[(4-aminophenyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetate
• SMILES: CC(C)(C)OC(=O)CN1CCN(CCN(CC(=O)OC(C)(C)C)Cc2ccc(N)cc2)CCN(CC(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C33H57N5O6/c1-31(2,3)42-28(39)23-36-17-14-35(15-18-37(20-19-36)24-29(40)43-32(4,5)6)16-21-38(25-30(41)44-33(7,8)9)22-26-10-12-27(34)13-11-26/h10-13H,14-25,34H2,1-9H3
• InChIKey: WFCGSJJFTCZMNF-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 117.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.85
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-[4-[2-[(4-aminophenyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetate?

The IUPAC name of tert-butyl 2-[4-[2-[(4-aminophenyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetate (CID 59622792) is tert-butyl 2-[4-[2-[(4-aminophenyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]-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-[2-[(4-aminophenyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetate?

The canonical SMILES for tert-butyl 2-[4-[2-[(4-aminophenyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetate is CC(C)(C)OC(=O)CN1CCN(CCN(CC(=O)OC(C)(C)C)Cc2ccc(N)cc2)CCN(CC(=O)OC(C)(C)C)CC1.

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

The InChIKey is WFCGSJJFTCZMNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H57N5O6/c1-31(2,3)42-28(39)23-36-17-14-35(15-18-37(20-19-36)24-29(40)43-32(4,5)6)16-21-38(25-30(41)44-33(7,8)9)22-26-10-12-27(34)13-11-26/h10-13H,14-25,34H2,1-9H3.

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

tert-butyl 2-[4-[2-[(4-aminophenyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetate has a molecular weight of 619.85 g/mol, XLogP of 3.02, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-[2-[(4-aminophenyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetate is sourced from PubChem (CID 59622792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).