2-[7-[(1S)-1-carboxy-2-hydroxyethyl]-4-(carboxymethyl)-10-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]-3-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]propanoic acid

C28H40F4N4O10 — CID 171065576

About 2-[7-[(1S)-1-carboxy-2-hydroxyethyl]-4-(carboxymethyl)-10-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]-3-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]propanoic acid

2-[7-[(1S)-1-carboxy-2-hydroxyethyl]-4-(carboxymethyl)-10-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]-3-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]propanoic acid (PubChem CID 171065576) has the molecular formula C28H40F4N4O10 and a molecular weight of 668.64 g/mol. Its IUPAC name is 2-[7-[(1S)-1-carboxy-2-hydroxyethyl]-4-(carboxymethyl)-10-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]-3-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[7-[(1S)-1-carboxy-2-hydroxyethyl]-4-(carboxymethyl)-10-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]-3-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]propanoic acid
• PubChem CID: 171065576
• Molecular Formula: C28H40F4N4O10
• Molecular Weight: 668.64 g/mol
• Exact Mass: 668.27
• IUPAC Name: 2-[7-[(1S)-1-carboxy-2-hydroxyethyl]-4-(carboxymethyl)-10-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]-3-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]propanoic acid
• SMILES: COC(=O)CN1CCN(C(Cc2ccc(OCC(F)(F)C(F)F)cc2)C(=O)O)CCN(CC(=O)O)CCN([C@@H](CO)C(=O)O)CC1
• InChI: InChI=1S/C28H40F4N4O10/c1-45-24(40)16-34-8-11-35(10-6-33(15-23(38)39)7-12-36(13-9-34)22(17-37)26(43)44)21(25(41)42)14-19-2-4-20(5-3-19)46-18-28(31,32)27(29)30/h2-5,21-22,27,37H,6-18H2,1H3,(H,38,39)(H,41,42)(H,43,44)/t21?,22-/m0/s1
• InChIKey: JIROZWPQFGQCQO-KEKNWZKVSA-N
• XLogP: -0.11
• TPSA: 180.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.64
LogP ≤ 5	-0.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[7-[(1S)-1-carboxy-2-hydroxyethyl]-4-(carboxymethyl)-10-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]-3-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]propanoic acid?

The IUPAC name of 2-[7-[(1S)-1-carboxy-2-hydroxyethyl]-4-(carboxymethyl)-10-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]-3-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]propanoic acid (CID 171065576) is 2-[7-[(1S)-1-carboxy-2-hydroxyethyl]-4-(carboxymethyl)-10-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]-3-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]propanoic acid.

What is the SMILES notation for 2-[7-[(1S)-1-carboxy-2-hydroxyethyl]-4-(carboxymethyl)-10-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]-3-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]propanoic acid?

The canonical SMILES for 2-[7-[(1S)-1-carboxy-2-hydroxyethyl]-4-(carboxymethyl)-10-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]-3-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]propanoic acid is COC(=O)CN1CCN(C(Cc2ccc(OCC(F)(F)C(F)F)cc2)C(=O)O)CCN(CC(=O)O)CCN([C@@H](CO)C(=O)O)CC1.

What is the InChIKey of 2-[7-[(1S)-1-carboxy-2-hydroxyethyl]-4-(carboxymethyl)-10-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]-3-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]propanoic acid?

The InChIKey is JIROZWPQFGQCQO-KEKNWZKVSA-N. The full InChI is InChI=1S/C28H40F4N4O10/c1-45-24(40)16-34-8-11-35(10-6-33(15-23(38)39)7-12-36(13-9-34)22(17-37)26(43)44)21(25(41)42)14-19-2-4-20(5-3-19)46-18-28(31,32)27(29)30/h2-5,21-22,27,37H,6-18H2,1H3,(H,38,39)(H,41,42)(H,43,44)/t21?,22-/m0/s1.

What are the key properties of 2-[7-[(1S)-1-carboxy-2-hydroxyethyl]-4-(carboxymethyl)-10-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]-3-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]propanoic acid?

2-[7-[(1S)-1-carboxy-2-hydroxyethyl]-4-(carboxymethyl)-10-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]-3-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]propanoic acid has a molecular weight of 668.64 g/mol, XLogP of -0.11, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[(1S)-1-carboxy-2-hydroxyethyl]-4-(carboxymethyl)-10-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]-3-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]propanoic acid is sourced from PubChem (CID 171065576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).