ethane;N-[2-oxo-2-[[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenoxy]butan-2-yl]amino]ethyl]pentanamide;prop-1-ene

C27H39F4N3O6 — CID 177146690

About ethane;N-[2-oxo-2-[[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenoxy]butan-2-yl]amino]ethyl]pentanamide;prop-1-ene

ethane;N-[2-oxo-2-[[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenoxy]butan-2-yl]amino]ethyl]pentanamide;prop-1-ene (PubChem CID 177146690) has the molecular formula C27H39F4N3O6 and a molecular weight of 577.62 g/mol. Its IUPAC name is ethane;N-[2-oxo-2-[[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenoxy]butan-2-yl]amino]ethyl]pentanamide;prop-1-ene.

Molecular Properties

• Compound Name: ethane;N-[2-oxo-2-[[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenoxy]butan-2-yl]amino]ethyl]pentanamide;prop-1-ene
• PubChem CID: 177146690
• Molecular Formula: C27H39F4N3O6
• Molecular Weight: 577.62 g/mol
• Exact Mass: 577.28
• IUPAC Name: ethane;N-[2-oxo-2-[[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenoxy]butan-2-yl]amino]ethyl]pentanamide;prop-1-ene
• SMILES: C=CC.CC.CCCCC(=O)NCC(=O)NC(CC1CCNC1=O)C(=O)COc1c(F)c(F)c(CO)c(F)c1F
• InChI: InChI=1S/C22H27F4N3O6.C3H6.C2H6/c1-2-3-4-15(32)28-8-16(33)29-13(7-11-5-6-27-22(11)34)14(31)10-35-21-19(25)17(23)12(9-30)18(24)20(21)26;1-3-2;1-2/h11,13,30H,2-10H2,1H3,(H,27,34)(H,28,32)(H,29,33);3H,1H2,2H3;1-2H3
• InChIKey: PICLWHFQQHTXIA-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 133.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.62
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;N-[2-oxo-2-[[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenoxy]butan-2-yl]amino]ethyl]pentanamide;prop-1-ene?

The IUPAC name of ethane;N-[2-oxo-2-[[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenoxy]butan-2-yl]amino]ethyl]pentanamide;prop-1-ene (CID 177146690) is ethane;N-[2-oxo-2-[[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenoxy]butan-2-yl]amino]ethyl]pentanamide;prop-1-ene.

What is the SMILES notation for ethane;N-[2-oxo-2-[[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenoxy]butan-2-yl]amino]ethyl]pentanamide;prop-1-ene?

The canonical SMILES for ethane;N-[2-oxo-2-[[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenoxy]butan-2-yl]amino]ethyl]pentanamide;prop-1-ene is C=CC.CC.CCCCC(=O)NCC(=O)NC(CC1CCNC1=O)C(=O)COc1c(F)c(F)c(CO)c(F)c1F.

What is the InChIKey of ethane;N-[2-oxo-2-[[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenoxy]butan-2-yl]amino]ethyl]pentanamide;prop-1-ene?

The InChIKey is PICLWHFQQHTXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F4N3O6.C3H6.C2H6/c1-2-3-4-15(32)28-8-16(33)29-13(7-11-5-6-27-22(11)34)14(31)10-35-21-19(25)17(23)12(9-30)18(24)20(21)26;1-3-2;1-2/h11,13,30H,2-10H2,1H3,(H,27,34)(H,28,32)(H,29,33);3H,1H2,2H3;1-2H3.

What are the key properties of ethane;N-[2-oxo-2-[[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenoxy]butan-2-yl]amino]ethyl]pentanamide;prop-1-ene?

ethane;N-[2-oxo-2-[[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenoxy]butan-2-yl]amino]ethyl]pentanamide;prop-1-ene has a molecular weight of 577.62 g/mol, XLogP of 3.22, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;N-[2-oxo-2-[[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenoxy]butan-2-yl]amino]ethyl]pentanamide;prop-1-ene is sourced from PubChem (CID 177146690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).