2-[4-[[4-[5-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-2-oxopentyl]phenyl]methyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid;azidomethanamine;2-[4-[[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]methyl]phenyl]acetic acid;(2,5-dioxopyrrolidin-1-yl) 2-[4-[[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]methyl]phenyl]acetate

C87H137N17O22 — CID 158380304

About 2-[4-[[4-[5-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-2-oxopentyl]phenyl]methyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid;azidomethanamine;2-[4-[[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]methyl]phenyl]acetic acid;(2,5-dioxopyrrolidin-1-yl) 2-[4-[[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]methyl]phenyl]acetate

2-[4-[[4-[5-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-2-oxopentyl]phenyl]methyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid;azidomethanamine;2-[4-[[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]methyl]phenyl]acetic acid;(2,5-dioxopyrrolidin-1-yl) 2-[4-[[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]methyl]phenyl]acetate (PubChem CID 158380304) has the molecular formula C87H137N17O22 and a molecular weight of 1773.15 g/mol. Its IUPAC name is 2-[4-[[4-[5-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-2-oxopentyl]phenyl]methyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid;azidomethanamine;2-[4-[[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]methyl]phenyl]acetic acid;(2,5-dioxopyrrolidin-1-yl) 2-[4-[[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]methyl]phenyl]acetate.

Molecular Properties

• Compound Name: 2-[4-[[4-[5-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-2-oxopentyl]phenyl]methyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid;azidomethanamine;2-[4-[[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]methyl]phenyl]acetic acid;(2,5-dioxopyrrolidin-1-yl) 2-[4-[[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]methyl]phenyl]acetate
• PubChem CID: 158380304
• Molecular Formula: C87H137N17O22
• Molecular Weight: 1773.15 g/mol
• Exact Mass: 1772.01
• IUPAC Name: 2-[4-[[4-[5-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-2-oxopentyl]phenyl]methyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid;azidomethanamine;2-[4-[[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]methyl]phenyl]acetic acid;(2,5-dioxopyrrolidin-1-yl) 2-[4-[[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]methyl]phenyl]acetate
• SMILES: CC(C)(C)OC(=O)CN1CCN(CC(=O)OC(C)(C)C)CCN(Cc2ccc(CC(=O)O)cc2)CC1.CC(C)(C)OC(=O)CN1CCN(CC(=O)OC(C)(C)C)CCN(Cc2ccc(CC(=O)ON3C(=O)CCC3=O)cc2)CC1.[N-]=[N+]=NCCOCCOCCOCCCC(=O)Cc1ccc(CN2CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1.[N-]=[N+]=NCN
• InChI: InChI=1S/C31H46N4O8.C28H44N6O8.C27H43N3O6.CH4N4/c1-30(2,3)41-28(39)21-33-15-13-32(14-16-34(18-17-33)22-29(40)42-31(4,5)6)20-24-9-7-23(8-10-24)19-27(38)43-35-25(36)11-12-26(35)37;29-31-30-7-15-41-17-19-42-18-16-40-14-1-2-26(35)20-24-3-5-25(6-4-24)21-32-8-10-33(22-27(36)37)12-13-34(11-9-32)23-28(38)39;1-26(2,3)35-24(33)19-29-13-11-28(18-22-9-7-21(8-10-22)17-23(31)32)12-14-30(16-15-29)20-25(34)36-27(4,5)6;2-1-4-5-3/h7-10H,11-22H2,1-6H3;3-6H,1-2,7-23H2,(H,36,37)(H,38,39);7-10H,11-20H2,1-6H3,(H,31,32);1-2H2
• InChIKey: GVRZPVCORUFRDB-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 478.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 31
• Rotatable Bonds: 39
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1773.15
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[5-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-2-oxopentyl]phenyl]methyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid;azidomethanamine;2-[4-[[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]methyl]phenyl]acetic acid;(2,5-dioxopyrrolidin-1-yl) 2-[4-[[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]methyl]phenyl]acetate?

The IUPAC name of 2-[4-[[4-[5-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-2-oxopentyl]phenyl]methyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid;azidomethanamine;2-[4-[[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]methyl]phenyl]acetic acid;(2,5-dioxopyrrolidin-1-yl) 2-[4-[[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]methyl]phenyl]acetate (CID 158380304) is 2-[4-[[4-[5-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-2-oxopentyl]phenyl]methyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid;azidomethanamine;2-[4-[[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]methyl]phenyl]acetic acid;(2,5-dioxopyrrolidin-1-yl) 2-[4-[[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]methyl]phenyl]acetate.

What is the SMILES notation for 2-[4-[[4-[5-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-2-oxopentyl]phenyl]methyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid;azidomethanamine;2-[4-[[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]methyl]phenyl]acetic acid;(2,5-dioxopyrrolidin-1-yl) 2-[4-[[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]methyl]phenyl]acetate?

The canonical SMILES for 2-[4-[[4-[5-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-2-oxopentyl]phenyl]methyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid;azidomethanamine;2-[4-[[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]methyl]phenyl]acetic acid;(2,5-dioxopyrrolidin-1-yl) 2-[4-[[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]methyl]phenyl]acetate is CC(C)(C)OC(=O)CN1CCN(CC(=O)OC(C)(C)C)CCN(Cc2ccc(CC(=O)O)cc2)CC1.CC(C)(C)OC(=O)CN1CCN(CC(=O)OC(C)(C)C)CCN(Cc2ccc(CC(=O)ON3C(=O)CCC3=O)cc2)CC1.[N-]=[N+]=NCCOCCOCCOCCCC(=O)Cc1ccc(CN2CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1.[N-]=[N+]=NCN.

What is the InChIKey of 2-[4-[[4-[5-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-2-oxopentyl]phenyl]methyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid;azidomethanamine;2-[4-[[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]methyl]phenyl]acetic acid;(2,5-dioxopyrrolidin-1-yl) 2-[4-[[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]methyl]phenyl]acetate?

The InChIKey is GVRZPVCORUFRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N4O8.C28H44N6O8.C27H43N3O6.CH4N4/c1-30(2,3)41-28(39)21-33-15-13-32(14-16-34(18-17-33)22-29(40)42-31(4,5)6)20-24-9-7-23(8-10-24)19-27(38)43-35-25(36)11-12-26(35)37;29-31-30-7-15-41-17-19-42-18-16-40-14-1-2-26(35)20-24-3-5-25(6-4-24)21-32-8-10-33(22-27(36)37)12-13-34(11-9-32)23-28(38)39;1-26(2,3)35-24(33)19-29-13-11-28(18-22-9-7-21(8-10-22)17-23(31)32)12-14-30(16-15-29)20-25(34)36-27(4,5)6;2-1-4-5-3/h7-10H,11-22H2,1-6H3;3-6H,1-2,7-23H2,(H,36,37)(H,38,39);7-10H,11-20H2,1-6H3,(H,31,32);1-2H2.

What are the key properties of 2-[4-[[4-[5-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-2-oxopentyl]phenyl]methyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid;azidomethanamine;2-[4-[[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]methyl]phenyl]acetic acid;(2,5-dioxopyrrolidin-1-yl) 2-[4-[[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]methyl]phenyl]acetate?

2-[4-[[4-[5-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-2-oxopentyl]phenyl]methyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid;azidomethanamine;2-[4-[[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]methyl]phenyl]acetic acid;(2,5-dioxopyrrolidin-1-yl) 2-[4-[[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]methyl]phenyl]acetate has a molecular weight of 1773.15 g/mol, XLogP of 6.10, 39 rotatable bonds, 4 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-[5-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-2-oxopentyl]phenyl]methyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid;azidomethanamine;2-[4-[[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]methyl]phenyl]acetic acid;(2,5-dioxopyrrolidin-1-yl) 2-[4-[[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]methyl]phenyl]acetate is sourced from PubChem (CID 158380304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).