2-[4-(carboxylatomethyl)-10-(carboxymethyl)-7-[1-carboxy-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]-3-methoxypropanoate

C28H38F4N4O10-2 — CID 171065645

About 2-[4-(carboxylatomethyl)-10-(carboxymethyl)-7-[1-carboxy-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]-3-methoxypropanoate

2-[4-(carboxylatomethyl)-10-(carboxymethyl)-7-[1-carboxy-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]-3-methoxypropanoate (PubChem CID 171065645) has the molecular formula C28H38F4N4O10-2 and a molecular weight of 666.62 g/mol. Its IUPAC name is 2-[4-(carboxylatomethyl)-10-(carboxymethyl)-7-[1-carboxy-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]-3-methoxypropanoate.

Molecular Properties

• Compound Name: 2-[4-(carboxylatomethyl)-10-(carboxymethyl)-7-[1-carboxy-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]-3-methoxypropanoate
• PubChem CID: 171065645
• Molecular Formula: C28H38F4N4O10-2
• Molecular Weight: 666.62 g/mol
• Exact Mass: 666.25
• IUPAC Name: 2-[4-(carboxylatomethyl)-10-(carboxymethyl)-7-[1-carboxy-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]-3-methoxypropanoate
• SMILES: COCC(C(=O)[O-])N1CCN(CC(=O)[O-])CCN(C(Cc2ccc(OCC(F)(F)C(F)F)cc2)C(=O)O)CCN(CC(=O)O)CC1
• InChI: InChI=1S/C28H40F4N4O10/c1-45-17-22(26(43)44)36-12-8-33(15-23(37)38)6-10-35(11-7-34(9-13-36)16-24(39)40)21(25(41)42)14-19-2-4-20(5-3-19)46-18-28(31,32)27(29)30/h2-5,21-22,27H,6-18H2,1H3,(H,37,38)(H,39,40)(H,41,42)(H,43,44)/p-2
• InChIKey: AEAIDGSKBMWVSK-UHFFFAOYSA-L
• XLogP: -2.22
• TPSA: 186.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.62
LogP ≤ 5	-2.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(carboxylatomethyl)-10-(carboxymethyl)-7-[1-carboxy-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]-3-methoxypropanoate?

The IUPAC name of 2-[4-(carboxylatomethyl)-10-(carboxymethyl)-7-[1-carboxy-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]-3-methoxypropanoate (CID 171065645) is 2-[4-(carboxylatomethyl)-10-(carboxymethyl)-7-[1-carboxy-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]-3-methoxypropanoate.

What is the SMILES notation for 2-[4-(carboxylatomethyl)-10-(carboxymethyl)-7-[1-carboxy-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]-3-methoxypropanoate?

The canonical SMILES for 2-[4-(carboxylatomethyl)-10-(carboxymethyl)-7-[1-carboxy-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]-3-methoxypropanoate is COCC(C(=O)[O-])N1CCN(CC(=O)[O-])CCN(C(Cc2ccc(OCC(F)(F)C(F)F)cc2)C(=O)O)CCN(CC(=O)O)CC1.

What is the InChIKey of 2-[4-(carboxylatomethyl)-10-(carboxymethyl)-7-[1-carboxy-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]-3-methoxypropanoate?

The InChIKey is AEAIDGSKBMWVSK-UHFFFAOYSA-L. The full InChI is InChI=1S/C28H40F4N4O10/c1-45-17-22(26(43)44)36-12-8-33(15-23(37)38)6-10-35(11-7-34(9-13-36)16-24(39)40)21(25(41)42)14-19-2-4-20(5-3-19)46-18-28(31,32)27(29)30/h2-5,21-22,27H,6-18H2,1H3,(H,37,38)(H,39,40)(H,41,42)(H,43,44)/p-2.

What are the key properties of 2-[4-(carboxylatomethyl)-10-(carboxymethyl)-7-[1-carboxy-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]-3-methoxypropanoate?

2-[4-(carboxylatomethyl)-10-(carboxymethyl)-7-[1-carboxy-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]-3-methoxypropanoate has a molecular weight of 666.62 g/mol, XLogP of -2.22, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(carboxylatomethyl)-10-(carboxymethyl)-7-[1-carboxy-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]-3-methoxypropanoate is sourced from PubChem (CID 171065645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).