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

C50H79N7O12 — CID 157455780

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

tert-butyl 5-oxo-5-[2-[(6-oxo-1-phenylmethoxypyridine-2-carbonyl)amino]ethylamino]-2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoate (PubChem CID 157455780) has the molecular formula C50H79N7O12 and a molecular weight of 970.22 g/mol. Its IUPAC name is tert-butyl 5-oxo-5-[2-[(6-oxo-1-phenylmethoxypyridine-2-carbonyl)amino]ethylamino]-2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoate.

Molecular Properties

• Compound Name: tert-butyl 5-oxo-5-[2-[(6-oxo-1-phenylmethoxypyridine-2-carbonyl)amino]ethylamino]-2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoate
• PubChem CID: 157455780
• Molecular Formula: C50H79N7O12
• Molecular Weight: 970.22 g/mol
• Exact Mass: 969.58
• IUPAC Name: tert-butyl 5-oxo-5-[2-[(6-oxo-1-phenylmethoxypyridine-2-carbonyl)amino]ethylamino]-2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoate
• SMILES: CC(C)(C)OC(=O)CN1CCN(CC(=O)OC(C)(C)C)CCN(C(CCC(=O)NCCNC(=O)c2cccc(=O)n2OCc2ccccc2)C(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C50H79N7O12/c1-47(2,3)66-42(60)33-53-25-27-54(34-43(61)67-48(4,5)6)29-31-56(32-30-55(28-26-53)35-44(62)68-49(7,8)9)39(46(64)69-50(10,11)12)21-22-40(58)51-23-24-52-45(63)38-19-16-20-41(59)57(38)65-36-37-17-14-13-15-18-37/h13-20,39H,21-36H2,1-12H3,(H,51,58)(H,52,63)
• InChIKey: BTIKHPLTPWJCSO-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 207.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	970.22
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	2
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-5-[2-[(6-oxo-1-phenylmethoxypyridine-2-carbonyl)amino]ethylamino]-2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoate?

The IUPAC name of tert-butyl 5-oxo-5-[2-[(6-oxo-1-phenylmethoxypyridine-2-carbonyl)amino]ethylamino]-2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoate (CID 157455780) is tert-butyl 5-oxo-5-[2-[(6-oxo-1-phenylmethoxypyridine-2-carbonyl)amino]ethylamino]-2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoate.

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

The canonical SMILES for tert-butyl 5-oxo-5-[2-[(6-oxo-1-phenylmethoxypyridine-2-carbonyl)amino]ethylamino]-2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoate is CC(C)(C)OC(=O)CN1CCN(CC(=O)OC(C)(C)C)CCN(C(CCC(=O)NCCNC(=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-5-[2-[(6-oxo-1-phenylmethoxypyridine-2-carbonyl)amino]ethylamino]-2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoate?

The InChIKey is BTIKHPLTPWJCSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H79N7O12/c1-47(2,3)66-42(60)33-53-25-27-54(34-43(61)67-48(4,5)6)29-31-56(32-30-55(28-26-53)35-44(62)68-49(7,8)9)39(46(64)69-50(10,11)12)21-22-40(58)51-23-24-52-45(63)38-19-16-20-41(59)57(38)65-36-37-17-14-13-15-18-37/h13-20,39H,21-36H2,1-12H3,(H,51,58)(H,52,63).

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

tert-butyl 5-oxo-5-[2-[(6-oxo-1-phenylmethoxypyridine-2-carbonyl)amino]ethylamino]-2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoate has a molecular weight of 970.22 g/mol, XLogP of 3.06, 18 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-oxo-5-[2-[(6-oxo-1-phenylmethoxypyridine-2-carbonyl)amino]ethylamino]-2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoate is sourced from PubChem (CID 157455780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).