tert-butyl 2-[6-[[4-[5-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]phenyl]methyl]-4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate

C62H110N6O17 — CID 174211571

About tert-butyl 2-[6-[[4-[5-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]phenyl]methyl]-4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate

tert-butyl 2-[6-[[4-[5-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]phenyl]methyl]-4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate (PubChem CID 174211571) has the molecular formula C62H110N6O17 and a molecular weight of 1211.59 g/mol. Its IUPAC name is tert-butyl 2-[6-[[4-[5-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]phenyl]methyl]-4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[6-[[4-[5-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]phenyl]methyl]-4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
• PubChem CID: 174211571
• Molecular Formula: C62H110N6O17
• Molecular Weight: 1211.59 g/mol
• Exact Mass: 1210.79
• IUPAC Name: tert-butyl 2-[6-[[4-[5-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]phenyl]methyl]-4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
• SMILES: COCCOCCOCCOCCOCCOCCNC(=O)C(CCCc1ccc(CC2CN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CCN2CC(=O)OC(C)(C)C)cc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C62H110N6O17/c1-58(2,3)81-52(69)44-65-25-26-66(45-53(70)82-59(4,5)6)29-30-68(47-55(72)84-61(10,11)12)50(43-67(28-27-65)46-54(71)83-60(7,8)9)42-49-22-20-48(21-23-49)18-17-19-51(64-57(74)85-62(13,14)15)56(73)63-24-31-76-34-35-78-38-39-80-41-40-79-37-36-77-33-32-75-16/h20-23,50-51H,17-19,24-47H2,1-16H3,(H,63,73)(H,64,74)
• InChIKey: VLWYWYUGPYFDLX-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 240.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 34
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1211.59
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-[[4-[5-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]phenyl]methyl]-4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?

The IUPAC name of tert-butyl 2-[6-[[4-[5-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]phenyl]methyl]-4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate (CID 174211571) is tert-butyl 2-[6-[[4-[5-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]phenyl]methyl]-4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate.

What is the SMILES notation for tert-butyl 2-[6-[[4-[5-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]phenyl]methyl]-4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?

The canonical SMILES for tert-butyl 2-[6-[[4-[5-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]phenyl]methyl]-4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate is COCCOCCOCCOCCOCCOCCNC(=O)C(CCCc1ccc(CC2CN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CCN2CC(=O)OC(C)(C)C)cc1)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 2-[6-[[4-[5-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]phenyl]methyl]-4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?

The InChIKey is VLWYWYUGPYFDLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H110N6O17/c1-58(2,3)81-52(69)44-65-25-26-66(45-53(70)82-59(4,5)6)29-30-68(47-55(72)84-61(10,11)12)50(43-67(28-27-65)46-54(71)83-60(7,8)9)42-49-22-20-48(21-23-49)18-17-19-51(64-57(74)85-62(13,14)15)56(73)63-24-31-76-34-35-78-38-39-80-41-40-79-37-36-77-33-32-75-16/h20-23,50-51H,17-19,24-47H2,1-16H3,(H,63,73)(H,64,74).

What are the key properties of tert-butyl 2-[6-[[4-[5-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]phenyl]methyl]-4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?

tert-butyl 2-[6-[[4-[5-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]phenyl]methyl]-4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate has a molecular weight of 1211.59 g/mol, XLogP of 5.25, 34 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[6-[[4-[5-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]phenyl]methyl]-4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate is sourced from PubChem (CID 174211571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).