3-[[2-[3-(diethylcarbamoylamino)-2-oxo-1-pyridinyl]acetyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid;ethane

C25H30F4N4O7 — CID 142972714

About 3-[[2-[3-(diethylcarbamoylamino)-2-oxo-1-pyridinyl]acetyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid;ethane

3-[[2-[3-(diethylcarbamoylamino)-2-oxo-1-pyridinyl]acetyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid;ethane (PubChem CID 142972714) has the molecular formula C25H30F4N4O7 and a molecular weight of 574.53 g/mol. Its IUPAC name is 3-[[2-[3-(diethylcarbamoylamino)-2-oxo-1-pyridinyl]acetyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid;ethane.

Molecular Properties

• Compound Name: 3-[[2-[3-(diethylcarbamoylamino)-2-oxo-1-pyridinyl]acetyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid;ethane
• PubChem CID: 142972714
• Molecular Formula: C25H30F4N4O7
• Molecular Weight: 574.53 g/mol
• Exact Mass: 574.21
• IUPAC Name: 3-[[2-[3-(diethylcarbamoylamino)-2-oxo-1-pyridinyl]acetyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid;ethane
• SMILES: CC.CCN(CC)C(=O)Nc1cccn(CC(=O)NC(CC(=O)O)C(=O)COc2c(F)c(F)cc(F)c2F)c1=O
• InChI: InChI=1S/C23H24F4N4O7.C2H6/c1-3-30(4-2)23(37)29-14-6-5-7-31(22(14)36)10-17(33)28-15(9-18(34)35)16(32)11-38-21-19(26)12(24)8-13(25)20(21)27;1-2/h5-8,15H,3-4,9-11H2,1-2H3,(H,28,33)(H,29,37)(H,34,35);1-2H3
• InChIKey: NZOCLZHBOIUBPW-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 147.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.53
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[3-(diethylcarbamoylamino)-2-oxo-1-pyridinyl]acetyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid;ethane?

The IUPAC name of 3-[[2-[3-(diethylcarbamoylamino)-2-oxo-1-pyridinyl]acetyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid;ethane (CID 142972714) is 3-[[2-[3-(diethylcarbamoylamino)-2-oxo-1-pyridinyl]acetyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid;ethane.

What is the SMILES notation for 3-[[2-[3-(diethylcarbamoylamino)-2-oxo-1-pyridinyl]acetyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid;ethane?

The canonical SMILES for 3-[[2-[3-(diethylcarbamoylamino)-2-oxo-1-pyridinyl]acetyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid;ethane is CC.CCN(CC)C(=O)Nc1cccn(CC(=O)NC(CC(=O)O)C(=O)COc2c(F)c(F)cc(F)c2F)c1=O.

What is the InChIKey of 3-[[2-[3-(diethylcarbamoylamino)-2-oxo-1-pyridinyl]acetyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid;ethane?

The InChIKey is NZOCLZHBOIUBPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F4N4O7.C2H6/c1-3-30(4-2)23(37)29-14-6-5-7-31(22(14)36)10-17(33)28-15(9-18(34)35)16(32)11-38-21-19(26)12(24)8-13(25)20(21)27;1-2/h5-8,15H,3-4,9-11H2,1-2H3,(H,28,33)(H,29,37)(H,34,35);1-2H3.

What are the key properties of 3-[[2-[3-(diethylcarbamoylamino)-2-oxo-1-pyridinyl]acetyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid;ethane?

3-[[2-[3-(diethylcarbamoylamino)-2-oxo-1-pyridinyl]acetyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid;ethane has a molecular weight of 574.53 g/mol, XLogP of 2.91, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[3-(diethylcarbamoylamino)-2-oxo-1-pyridinyl]acetyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid;ethane is sourced from PubChem (CID 142972714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).