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

C51H80N6O12 — CID 163728134

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

tert-butyl 5-oxo-8-[(6-oxo-1-phenylmethoxypyridine-2-carbonyl)amino]-2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]octanoate (PubChem CID 163728134) has the molecular formula C51H80N6O12 and a molecular weight of 969.23 g/mol. Its IUPAC name is tert-butyl 5-oxo-8-[(6-oxo-1-phenylmethoxypyridine-2-carbonyl)amino]-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 5-oxo-8-[(6-oxo-1-phenylmethoxypyridine-2-carbonyl)amino]-2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]octanoate
• PubChem CID: 163728134
• Molecular Formula: C51H80N6O12
• Molecular Weight: 969.23 g/mol
• Exact Mass: 968.58
• IUPAC Name: tert-butyl 5-oxo-8-[(6-oxo-1-phenylmethoxypyridine-2-carbonyl)amino]-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(CCC(=O)CCCNC(=O)c2cccc(=O)n2OCc2ccccc2)C(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C51H80N6O12/c1-48(2,3)66-43(60)34-53-26-28-54(35-44(61)67-49(4,5)6)30-32-56(33-31-55(29-27-53)36-45(62)68-50(7,8)9)41(47(64)69-51(10,11)12)24-23-39(58)20-17-25-52-46(63)40-21-16-22-42(59)57(40)65-37-38-18-14-13-15-19-38/h13-16,18-19,21-22,41H,17,20,23-37H2,1-12H3,(H,52,63)
• InChIKey: CRFIBPMZOBUZJI-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 195.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 19
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	969.23
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

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 5-oxo-8-[(6-oxo-1-phenylmethoxypyridine-2-carbonyl)amino]-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 5-oxo-8-[(6-oxo-1-phenylmethoxypyridine-2-carbonyl)amino]-2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]octanoate (CID 163728134) is tert-butyl 5-oxo-8-[(6-oxo-1-phenylmethoxypyridine-2-carbonyl)amino]-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 5-oxo-8-[(6-oxo-1-phenylmethoxypyridine-2-carbonyl)amino]-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 5-oxo-8-[(6-oxo-1-phenylmethoxypyridine-2-carbonyl)amino]-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(CCC(=O)CCCNC(=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 5-oxo-8-[(6-oxo-1-phenylmethoxypyridine-2-carbonyl)amino]-2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]octanoate?

The InChIKey is CRFIBPMZOBUZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H80N6O12/c1-48(2,3)66-43(60)34-53-26-28-54(35-44(61)67-49(4,5)6)30-32-56(33-31-55(29-27-53)36-45(62)68-50(7,8)9)41(47(64)69-51(10,11)12)24-23-39(58)20-17-25-52-46(63)40-21-16-22-42(59)57(40)65-37-38-18-14-13-15-19-38/h13-16,18-19,21-22,41H,17,20,23-37H2,1-12H3,(H,52,63).

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

tert-butyl 5-oxo-8-[(6-oxo-1-phenylmethoxypyridine-2-carbonyl)amino]-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 969.23 g/mol, XLogP of 4.29, 19 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-oxo-8-[(6-oxo-1-phenylmethoxypyridine-2-carbonyl)amino]-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 163728134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).