2-[4,7-bis[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-10-(10,11,12,13-tetrahydroquinoxalino[2,3-f][1,10]phenanthrolin-6-ylmethyl)-1,4,7,10-tetrazacyclododec-1-yl]-N-[(1S)-1-phenylethyl]acetamide;terbium(3+)

C57H67N11O3Tb+3 — CID 139247719

About 2-[4,7-bis[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-10-(10,11,12,13-tetrahydroquinoxalino[2,3-f][1,10]phenanthrolin-6-ylmethyl)-1,4,7,10-tetrazacyclododec-1-yl]-N-[(1S)-1-phenylethyl]acetamide;terbium(3+)

2-[4,7-bis[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-10-(10,11,12,13-tetrahydroquinoxalino[2,3-f][1,10]phenanthrolin-6-ylmethyl)-1,4,7,10-tetrazacyclododec-1-yl]-N-[(1S)-1-phenylethyl]acetamide;terbium(3+) (PubChem CID 139247719) has the molecular formula C57H67N11O3Tb+3 and a molecular weight of 1113.16 g/mol. Its IUPAC name is 2-[4,7-bis[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-10-(10,11,12,13-tetrahydroquinoxalino[2,3-f][1,10]phenanthrolin-6-ylmethyl)-1,4,7,10-tetrazacyclododec-1-yl]-N-[(1S)-1-phenylethyl]acetamide;terbium(3+).

Molecular Properties

• Compound Name: 2-[4,7-bis[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-10-(10,11,12,13-tetrahydroquinoxalino[2,3-f][1,10]phenanthrolin-6-ylmethyl)-1,4,7,10-tetrazacyclododec-1-yl]-N-[(1S)-1-phenylethyl]acetamide;terbium(3+)
• PubChem CID: 139247719
• Molecular Formula: C57H67N11O3Tb+3
• Molecular Weight: 1113.16 g/mol
• Exact Mass: 1112.47
• IUPAC Name: 2-[4,7-bis[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-10-(10,11,12,13-tetrahydroquinoxalino[2,3-f][1,10]phenanthrolin-6-ylmethyl)-1,4,7,10-tetrazacyclododec-1-yl]-N-[(1S)-1-phenylethyl]acetamide;terbium(3+)
• SMILES: C[C@H](NC(=O)CN1CCN(CC(=O)N[C@@H](C)c2ccccc2)CCN(Cc2ccc3c(n2)c2ncccc2c2nc4c(nc32)CCCC4)CCN(CC(=O)N[C@@H](C)c2ccccc2)CC1)c1ccccc1.[Tb+3]
• InChI: InChI=1S/C57H67N11O3.Tb/c1-40(43-16-7-4-8-17-43)59-51(69)37-66-30-28-65(36-46-25-26-48-55(62-46)54-47(22-15-27-58-54)56-57(48)64-50-24-14-13-23-49(50)63-56)29-31-67(38-52(70)60-41(2)44-18-9-5-10-19-44)33-35-68(34-32-66)39-53(71)61-42(3)45-20-11-6-12-21-45;/h4-12,15-22,25-27,40-42H,13-14,23-24,28-39H2,1-3H3,(H,59,69)(H,60,70)(H,61,71);/q;+3/t40-,41-,42-;/m0./s1
• InChIKey: ZYYKWFCWWVXOQN-FEMKXTDTSA-N
• XLogP: 6.96
• TPSA: 151.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1113.16
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-10-(10,11,12,13-tetrahydroquinoxalino[2,3-f][1,10]phenanthrolin-6-ylmethyl)-1,4,7,10-tetrazacyclododec-1-yl]-N-[(1S)-1-phenylethyl]acetamide;terbium(3+)?

The IUPAC name of 2-[4,7-bis[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-10-(10,11,12,13-tetrahydroquinoxalino[2,3-f][1,10]phenanthrolin-6-ylmethyl)-1,4,7,10-tetrazacyclododec-1-yl]-N-[(1S)-1-phenylethyl]acetamide;terbium(3+) (CID 139247719) is 2-[4,7-bis[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-10-(10,11,12,13-tetrahydroquinoxalino[2,3-f][1,10]phenanthrolin-6-ylmethyl)-1,4,7,10-tetrazacyclododec-1-yl]-N-[(1S)-1-phenylethyl]acetamide;terbium(3+).

What is the SMILES notation for 2-[4,7-bis[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-10-(10,11,12,13-tetrahydroquinoxalino[2,3-f][1,10]phenanthrolin-6-ylmethyl)-1,4,7,10-tetrazacyclododec-1-yl]-N-[(1S)-1-phenylethyl]acetamide;terbium(3+)?

The canonical SMILES for 2-[4,7-bis[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-10-(10,11,12,13-tetrahydroquinoxalino[2,3-f][1,10]phenanthrolin-6-ylmethyl)-1,4,7,10-tetrazacyclododec-1-yl]-N-[(1S)-1-phenylethyl]acetamide;terbium(3+) is C[C@H](NC(=O)CN1CCN(CC(=O)N[C@@H](C)c2ccccc2)CCN(Cc2ccc3c(n2)c2ncccc2c2nc4c(nc32)CCCC4)CCN(CC(=O)N[C@@H](C)c2ccccc2)CC1)c1ccccc1.[Tb+3].

What is the InChIKey of 2-[4,7-bis[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-10-(10,11,12,13-tetrahydroquinoxalino[2,3-f][1,10]phenanthrolin-6-ylmethyl)-1,4,7,10-tetrazacyclododec-1-yl]-N-[(1S)-1-phenylethyl]acetamide;terbium(3+)?

The InChIKey is ZYYKWFCWWVXOQN-FEMKXTDTSA-N. The full InChI is InChI=1S/C57H67N11O3.Tb/c1-40(43-16-7-4-8-17-43)59-51(69)37-66-30-28-65(36-46-25-26-48-55(62-46)54-47(22-15-27-58-54)56-57(48)64-50-24-14-13-23-49(50)63-56)29-31-67(38-52(70)60-41(2)44-18-9-5-10-19-44)33-35-68(34-32-66)39-53(71)61-42(3)45-20-11-6-12-21-45;/h4-12,15-22,25-27,40-42H,13-14,23-24,28-39H2,1-3H3,(H,59,69)(H,60,70)(H,61,71);/q;+3/t40-,41-,42-;/m0./s1.

What are the key properties of 2-[4,7-bis[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-10-(10,11,12,13-tetrahydroquinoxalino[2,3-f][1,10]phenanthrolin-6-ylmethyl)-1,4,7,10-tetrazacyclododec-1-yl]-N-[(1S)-1-phenylethyl]acetamide;terbium(3+)?

2-[4,7-bis[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-10-(10,11,12,13-tetrahydroquinoxalino[2,3-f][1,10]phenanthrolin-6-ylmethyl)-1,4,7,10-tetrazacyclododec-1-yl]-N-[(1S)-1-phenylethyl]acetamide;terbium(3+) has a molecular weight of 1113.16 g/mol, XLogP of 6.96, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,7-bis[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-10-(10,11,12,13-tetrahydroquinoxalino[2,3-f][1,10]phenanthrolin-6-ylmethyl)-1,4,7,10-tetrazacyclododec-1-yl]-N-[(1S)-1-phenylethyl]acetamide;terbium(3+) is sourced from PubChem (CID 139247719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).