2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[2-[2-[3-[[6-(2-ethoxy-3-pyridinyl)-3-[(2R)-4-[6-ethoxy-2-(trifluoromethyl)pyridine-3-carbonyl]-2-ethylpiperazin-1-yl]-2-pyridinyl]methylamino]propoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2,2,2-trifluoroacetic acid

C57H83F6N11O16 — CID 170325140

About 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[2-[2-[3-[[6-(2-ethoxy-3-pyridinyl)-3-[(2R)-4-[6-ethoxy-2-(trifluoromethyl)pyridine-3-carbonyl]-2-ethylpiperazin-1-yl]-2-pyridinyl]methylamino]propoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2,2,2-trifluoroacetic acid

2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[2-[2-[3-[[6-(2-ethoxy-3-pyridinyl)-3-[(2R)-4-[6-ethoxy-2-(trifluoromethyl)pyridine-3-carbonyl]-2-ethylpiperazin-1-yl]-2-pyridinyl]methylamino]propoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 170325140) has the molecular formula C57H83F6N11O16 and a molecular weight of 1292.34 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[2-[2-[3-[[6-(2-ethoxy-3-pyridinyl)-3-[(2R)-4-[6-ethoxy-2-(trifluoromethyl)pyridine-3-carbonyl]-2-ethylpiperazin-1-yl]-2-pyridinyl]methylamino]propoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[2-[2-[3-[[6-(2-ethoxy-3-pyridinyl)-3-[(2R)-4-[6-ethoxy-2-(trifluoromethyl)pyridine-3-carbonyl]-2-ethylpiperazin-1-yl]-2-pyridinyl]methylamino]propoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 170325140
• Molecular Formula: C57H83F6N11O16
• Molecular Weight: 1292.34 g/mol
• Exact Mass: 1291.59
• IUPAC Name: 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[2-[2-[3-[[6-(2-ethoxy-3-pyridinyl)-3-[(2R)-4-[6-ethoxy-2-(trifluoromethyl)pyridine-3-carbonyl]-2-ethylpiperazin-1-yl]-2-pyridinyl]methylamino]propoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2,2,2-trifluoroacetic acid
• SMILES: CCOc1ccc(C(=O)N2CCN(c3ccc(-c4cccnc4OCC)nc3CNCCCOCCOCCOCCOCCNC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)[C@H](CC)C2)c(C(F)(F)F)n1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C55H82F3N11O14.C2HF3O2/c1-4-41-36-68(54(77)43-10-13-48(82-5-2)63-52(43)55(56,57)58)25-26-69(41)46-12-11-44(42-9-7-15-61-53(42)83-6-3)62-45(46)35-59-14-8-27-78-29-31-80-33-34-81-32-30-79-28-16-60-47(70)37-64-17-19-65(38-49(71)72)21-23-67(40-51(75)76)24-22-66(20-18-64)39-50(73)74;3-2(4,5)1(6)7/h7,9-13,15,41,59H,4-6,8,14,16-40H2,1-3H3,(H,60,70)(H,71,72)(H,73,74)(H,75,76);(H,6,7)/t41-;/m1./s1
• InChIKey: HQCKYIXPSUQFHH-QUEDAWNRSA-N
• XLogP: 2.87
• TPSA: 320.89 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 34
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1292.34
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[2-[2-[3-[[6-(2-ethoxy-3-pyridinyl)-3-[(2R)-4-[6-ethoxy-2-(trifluoromethyl)pyridine-3-carbonyl]-2-ethylpiperazin-1-yl]-2-pyridinyl]methylamino]propoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[2-[2-[3-[[6-(2-ethoxy-3-pyridinyl)-3-[(2R)-4-[6-ethoxy-2-(trifluoromethyl)pyridine-3-carbonyl]-2-ethylpiperazin-1-yl]-2-pyridinyl]methylamino]propoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2,2,2-trifluoroacetic acid (CID 170325140) is 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[2-[2-[3-[[6-(2-ethoxy-3-pyridinyl)-3-[(2R)-4-[6-ethoxy-2-(trifluoromethyl)pyridine-3-carbonyl]-2-ethylpiperazin-1-yl]-2-pyridinyl]methylamino]propoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[2-[2-[3-[[6-(2-ethoxy-3-pyridinyl)-3-[(2R)-4-[6-ethoxy-2-(trifluoromethyl)pyridine-3-carbonyl]-2-ethylpiperazin-1-yl]-2-pyridinyl]methylamino]propoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[2-[2-[3-[[6-(2-ethoxy-3-pyridinyl)-3-[(2R)-4-[6-ethoxy-2-(trifluoromethyl)pyridine-3-carbonyl]-2-ethylpiperazin-1-yl]-2-pyridinyl]methylamino]propoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2,2,2-trifluoroacetic acid is CCOc1ccc(C(=O)N2CCN(c3ccc(-c4cccnc4OCC)nc3CNCCCOCCOCCOCCOCCNC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)[C@H](CC)C2)c(C(F)(F)F)n1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[2-[2-[3-[[6-(2-ethoxy-3-pyridinyl)-3-[(2R)-4-[6-ethoxy-2-(trifluoromethyl)pyridine-3-carbonyl]-2-ethylpiperazin-1-yl]-2-pyridinyl]methylamino]propoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2,2,2-trifluoroacetic acid?

The InChIKey is HQCKYIXPSUQFHH-QUEDAWNRSA-N. The full InChI is InChI=1S/C55H82F3N11O14.C2HF3O2/c1-4-41-36-68(54(77)43-10-13-48(82-5-2)63-52(43)55(56,57)58)25-26-69(41)46-12-11-44(42-9-7-15-61-53(42)83-6-3)62-45(46)35-59-14-8-27-78-29-31-80-33-34-81-32-30-79-28-16-60-47(70)37-64-17-19-65(38-49(71)72)21-23-67(40-51(75)76)24-22-66(20-18-64)39-50(73)74;3-2(4,5)1(6)7/h7,9-13,15,41,59H,4-6,8,14,16-40H2,1-3H3,(H,60,70)(H,71,72)(H,73,74)(H,75,76);(H,6,7)/t41-;/m1./s1.

What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[2-[2-[3-[[6-(2-ethoxy-3-pyridinyl)-3-[(2R)-4-[6-ethoxy-2-(trifluoromethyl)pyridine-3-carbonyl]-2-ethylpiperazin-1-yl]-2-pyridinyl]methylamino]propoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2,2,2-trifluoroacetic acid?

2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[2-[2-[3-[[6-(2-ethoxy-3-pyridinyl)-3-[(2R)-4-[6-ethoxy-2-(trifluoromethyl)pyridine-3-carbonyl]-2-ethylpiperazin-1-yl]-2-pyridinyl]methylamino]propoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 1292.34 g/mol, XLogP of 2.87, 34 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[2-[2-[3-[[6-(2-ethoxy-3-pyridinyl)-3-[(2R)-4-[6-ethoxy-2-(trifluoromethyl)pyridine-3-carbonyl]-2-ethylpiperazin-1-yl]-2-pyridinyl]methylamino]propoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 170325140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).