6-[[[6-[[bis[(6-carboxy-2-pyridinyl)methyl]amino]methyl]-4-[4-[[6-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexanoyl]amino]butoxy]-2-pyridinyl]methyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid

C51H48F4N8O12 — CID 170966794

About 6-[[[6-[[bis[(6-carboxy-2-pyridinyl)methyl]amino]methyl]-4-[4-[[6-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexanoyl]amino]butoxy]-2-pyridinyl]methyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid

6-[[[6-[[bis[(6-carboxy-2-pyridinyl)methyl]amino]methyl]-4-[4-[[6-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexanoyl]amino]butoxy]-2-pyridinyl]methyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid (PubChem CID 170966794) has the molecular formula C51H48F4N8O12 and a molecular weight of 1040.98 g/mol. Its IUPAC name is 6-[[[6-[[bis[(6-carboxy-2-pyridinyl)methyl]amino]methyl]-4-[4-[[6-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexanoyl]amino]butoxy]-2-pyridinyl]methyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[[6-[[bis[(6-carboxy-2-pyridinyl)methyl]amino]methyl]-4-[4-[[6-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexanoyl]amino]butoxy]-2-pyridinyl]methyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid
• PubChem CID: 170966794
• Molecular Formula: C51H48F4N8O12
• Molecular Weight: 1040.98 g/mol
• Exact Mass: 1040.33
• IUPAC Name: 6-[[[6-[[bis[(6-carboxy-2-pyridinyl)methyl]amino]methyl]-4-[4-[[6-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexanoyl]amino]butoxy]-2-pyridinyl]methyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid
• SMILES: O=C(CCCCC(=O)Oc1c(F)c(F)cc(F)c1F)NCCCCOc1cc(CN(Cc2cccc(C(=O)O)n2)Cc2cccc(C(=O)O)n2)nc(CN(Cc2cccc(C(=O)O)n2)Cc2cccc(C(=O)O)n2)c1
• InChI: InChI=1S/C51H48F4N8O12/c52-37-23-38(53)46(55)47(45(37)54)75-44(65)18-2-1-17-43(64)56-19-3-4-20-74-36-21-34(28-62(24-30-9-5-13-39(58-30)48(66)67)25-31-10-6-14-40(59-31)49(68)69)57-35(22-36)29-63(26-32-11-7-15-41(60-32)50(70)71)27-33-12-8-16-42(61-33)51(72)73/h5-16,21-23H,1-4,17-20,24-29H2,(H,56,64)(H,66,67)(H,68,69)(H,70,71)(H,72,73)
• InChIKey: XDDGCMOLVSJNQE-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 284.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 28
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1040.98
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[[6-[[bis[(6-carboxy-2-pyridinyl)methyl]amino]methyl]-4-[4-[[6-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexanoyl]amino]butoxy]-2-pyridinyl]methyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid?

The IUPAC name of 6-[[[6-[[bis[(6-carboxy-2-pyridinyl)methyl]amino]methyl]-4-[4-[[6-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexanoyl]amino]butoxy]-2-pyridinyl]methyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid (CID 170966794) is 6-[[[6-[[bis[(6-carboxy-2-pyridinyl)methyl]amino]methyl]-4-[4-[[6-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexanoyl]amino]butoxy]-2-pyridinyl]methyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid.

What is the SMILES notation for 6-[[[6-[[bis[(6-carboxy-2-pyridinyl)methyl]amino]methyl]-4-[4-[[6-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexanoyl]amino]butoxy]-2-pyridinyl]methyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid?

The canonical SMILES for 6-[[[6-[[bis[(6-carboxy-2-pyridinyl)methyl]amino]methyl]-4-[4-[[6-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexanoyl]amino]butoxy]-2-pyridinyl]methyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid is O=C(CCCCC(=O)Oc1c(F)c(F)cc(F)c1F)NCCCCOc1cc(CN(Cc2cccc(C(=O)O)n2)Cc2cccc(C(=O)O)n2)nc(CN(Cc2cccc(C(=O)O)n2)Cc2cccc(C(=O)O)n2)c1.

What is the InChIKey of 6-[[[6-[[bis[(6-carboxy-2-pyridinyl)methyl]amino]methyl]-4-[4-[[6-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexanoyl]amino]butoxy]-2-pyridinyl]methyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid?

The InChIKey is XDDGCMOLVSJNQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H48F4N8O12/c52-37-23-38(53)46(55)47(45(37)54)75-44(65)18-2-1-17-43(64)56-19-3-4-20-74-36-21-34(28-62(24-30-9-5-13-39(58-30)48(66)67)25-31-10-6-14-40(59-31)49(68)69)57-35(22-36)29-63(26-32-11-7-15-41(60-32)50(70)71)27-33-12-8-16-42(61-33)51(72)73/h5-16,21-23H,1-4,17-20,24-29H2,(H,56,64)(H,66,67)(H,68,69)(H,70,71)(H,72,73).

What are the key properties of 6-[[[6-[[bis[(6-carboxy-2-pyridinyl)methyl]amino]methyl]-4-[4-[[6-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexanoyl]amino]butoxy]-2-pyridinyl]methyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid?

6-[[[6-[[bis[(6-carboxy-2-pyridinyl)methyl]amino]methyl]-4-[4-[[6-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexanoyl]amino]butoxy]-2-pyridinyl]methyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid has a molecular weight of 1040.98 g/mol, XLogP of 6.86, 28 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[[6-[[bis[(6-carboxy-2-pyridinyl)methyl]amino]methyl]-4-[4-[[6-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexanoyl]amino]butoxy]-2-pyridinyl]methyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 170966794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).