tert-butyl (2R)-8-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl-(6-oxo-1-phenylmethoxypyridine-2-carbonyl)amino]-5-oxo-2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]octanoate

C64H105N7O17 — CID 163444309

About tert-butyl (2R)-8-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl-(6-oxo-1-phenylmethoxypyridine-2-carbonyl)amino]-5-oxo-2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]octanoate

tert-butyl (2R)-8-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl-(6-oxo-1-phenylmethoxypyridine-2-carbonyl)amino]-5-oxo-2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]octanoate (PubChem CID 163444309) has the molecular formula C64H105N7O17 and a molecular weight of 1244.58 g/mol. Its IUPAC name is tert-butyl (2R)-8-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl-(6-oxo-1-phenylmethoxypyridine-2-carbonyl)amino]-5-oxo-2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]octanoate.

Molecular Properties

• Compound Name: tert-butyl (2R)-8-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl-(6-oxo-1-phenylmethoxypyridine-2-carbonyl)amino]-5-oxo-2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]octanoate
• PubChem CID: 163444309
• Molecular Formula: C64H105N7O17
• Molecular Weight: 1244.58 g/mol
• Exact Mass: 1243.76
• IUPAC Name: tert-butyl (2R)-8-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl-(6-oxo-1-phenylmethoxypyridine-2-carbonyl)amino]-5-oxo-2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]octanoate
• SMILES: CC(C)(C)OC(=O)CN1CCN(CC(=O)OC(C)(C)C)CCN([C@H](CCC(=O)CCCN(CCOCCOCCOCCNC(=O)OC(C)(C)C)C(=O)c2cccc(=O)n2OCc2ccccc2)C(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C64H105N7O17/c1-60(2,3)84-54(74)45-66-30-32-67(46-55(75)85-61(4,5)6)34-36-69(37-35-68(33-31-66)47-56(76)86-62(7,8)9)52(58(78)87-63(10,11)12)27-26-50(72)23-20-29-70(38-40-81-42-44-82-43-41-80-39-28-65-59(79)88-64(13,14)15)57(77)51-24-19-25-53(73)71(51)83-48-49-21-17-16-18-22-49/h16-19,21-22,24-25,52H,20,23,26-48H2,1-15H3,(H,65,79)/t52-/m1/s1
• InChIKey: BBFALZWSLJAQHA-OIVUAWODSA-N
• XLogP: 5.58
• TPSA: 252.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 22
• Rotatable Bonds: 31
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1244.58
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	22

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 (2R)-8-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl-(6-oxo-1-phenylmethoxypyridine-2-carbonyl)amino]-5-oxo-2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]octanoate?

The IUPAC name of tert-butyl (2R)-8-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl-(6-oxo-1-phenylmethoxypyridine-2-carbonyl)amino]-5-oxo-2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]octanoate (CID 163444309) is tert-butyl (2R)-8-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl-(6-oxo-1-phenylmethoxypyridine-2-carbonyl)amino]-5-oxo-2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]octanoate.

What is the SMILES notation for tert-butyl (2R)-8-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl-(6-oxo-1-phenylmethoxypyridine-2-carbonyl)amino]-5-oxo-2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]octanoate?

The canonical SMILES for tert-butyl (2R)-8-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl-(6-oxo-1-phenylmethoxypyridine-2-carbonyl)amino]-5-oxo-2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]octanoate is CC(C)(C)OC(=O)CN1CCN(CC(=O)OC(C)(C)C)CCN([C@H](CCC(=O)CCCN(CCOCCOCCOCCNC(=O)OC(C)(C)C)C(=O)c2cccc(=O)n2OCc2ccccc2)C(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl (2R)-8-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl-(6-oxo-1-phenylmethoxypyridine-2-carbonyl)amino]-5-oxo-2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]octanoate?

The InChIKey is BBFALZWSLJAQHA-OIVUAWODSA-N. The full InChI is InChI=1S/C64H105N7O17/c1-60(2,3)84-54(74)45-66-30-32-67(46-55(75)85-61(4,5)6)34-36-69(37-35-68(33-31-66)47-56(76)86-62(7,8)9)52(58(78)87-63(10,11)12)27-26-50(72)23-20-29-70(38-40-81-42-44-82-43-41-80-39-28-65-59(79)88-64(13,14)15)57(77)51-24-19-25-53(73)71(51)83-48-49-21-17-16-18-22-49/h16-19,21-22,24-25,52H,20,23,26-48H2,1-15H3,(H,65,79)/t52-/m1/s1.

What are the key properties of tert-butyl (2R)-8-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl-(6-oxo-1-phenylmethoxypyridine-2-carbonyl)amino]-5-oxo-2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]octanoate?

tert-butyl (2R)-8-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl-(6-oxo-1-phenylmethoxypyridine-2-carbonyl)amino]-5-oxo-2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]octanoate has a molecular weight of 1244.58 g/mol, XLogP of 5.58, 31 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-8-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl-(6-oxo-1-phenylmethoxypyridine-2-carbonyl)amino]-5-oxo-2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]octanoate is sourced from PubChem (CID 163444309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).