2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[8-[4-(4-fluorophenyl)-4-oxobutyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]ethoxy]ethoxy]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;pentakis(2,2,2-trifluoroacetic acid)

C53H67F16N7O20 — CID 71813919

About 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[8-[4-(4-fluorophenyl)-4-oxobutyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]ethoxy]ethoxy]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;pentakis(2,2,2-trifluoroacetic acid)

2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[8-[4-(4-fluorophenyl)-4-oxobutyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]ethoxy]ethoxy]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;pentakis(2,2,2-trifluoroacetic acid) (PubChem CID 71813919) has the molecular formula C53H67F16N7O20 and a molecular weight of 1426.12 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[8-[4-(4-fluorophenyl)-4-oxobutyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]ethoxy]ethoxy]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;pentakis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[8-[4-(4-fluorophenyl)-4-oxobutyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]ethoxy]ethoxy]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;pentakis(2,2,2-trifluoroacetic acid)
• PubChem CID: 71813919
• Molecular Formula: C53H67F16N7O20
• Molecular Weight: 1426.12 g/mol
• Exact Mass: 1425.42
• IUPAC Name: 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[8-[4-(4-fluorophenyl)-4-oxobutyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]ethoxy]ethoxy]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;pentakis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)CN1CCN(CCOCCOCCN2CN(c3ccccc3)C3(CCN(CCCC(=O)c4ccc(F)cc4)CC3)C2=O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
• InChI: InChI=1S/C43H62FN7O10.5C2HF3O2/c44-36-10-8-35(9-11-36)38(52)7-4-14-45-15-12-43(13-16-45)42(59)50(34-51(43)37-5-2-1-3-6-37)26-28-61-30-29-60-27-25-46-17-19-47(31-39(53)54)21-23-49(33-41(57)58)24-22-48(20-18-46)32-40(55)56;5*3-2(4,5)1(6)7/h1-3,5-6,8-11H,4,7,12-34H2,(H,53,54)(H,55,56)(H,57,58);5*(H,6,7)
• InChIKey: CAGZHQGFUBGDND-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 373.68 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 21
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1426.12
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

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-[8-[4-(4-fluorophenyl)-4-oxobutyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]ethoxy]ethoxy]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;pentakis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[8-[4-(4-fluorophenyl)-4-oxobutyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]ethoxy]ethoxy]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;pentakis(2,2,2-trifluoroacetic acid) (CID 71813919) is 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[8-[4-(4-fluorophenyl)-4-oxobutyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]ethoxy]ethoxy]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;pentakis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[8-[4-(4-fluorophenyl)-4-oxobutyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]ethoxy]ethoxy]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;pentakis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[8-[4-(4-fluorophenyl)-4-oxobutyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]ethoxy]ethoxy]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;pentakis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)CN1CCN(CCOCCOCCN2CN(c3ccccc3)C3(CCN(CCCC(=O)c4ccc(F)cc4)CC3)C2=O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.

What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[8-[4-(4-fluorophenyl)-4-oxobutyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]ethoxy]ethoxy]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;pentakis(2,2,2-trifluoroacetic acid)?

The InChIKey is CAGZHQGFUBGDND-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H62FN7O10.5C2HF3O2/c44-36-10-8-35(9-11-36)38(52)7-4-14-45-15-12-43(13-16-45)42(59)50(34-51(43)37-5-2-1-3-6-37)26-28-61-30-29-60-27-25-46-17-19-47(31-39(53)54)21-23-49(33-41(57)58)24-22-48(20-18-46)32-40(55)56;5*3-2(4,5)1(6)7/h1-3,5-6,8-11H,4,7,12-34H2,(H,53,54)(H,55,56)(H,57,58);5*(H,6,7).

What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[8-[4-(4-fluorophenyl)-4-oxobutyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]ethoxy]ethoxy]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;pentakis(2,2,2-trifluoroacetic acid)?

2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[8-[4-(4-fluorophenyl)-4-oxobutyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]ethoxy]ethoxy]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;pentakis(2,2,2-trifluoroacetic acid) has a molecular weight of 1426.12 g/mol, XLogP of 4.60, 21 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[8-[4-(4-fluorophenyl)-4-oxobutyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]ethoxy]ethoxy]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;pentakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 71813919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).