2-(2-methylpropyl)-N-[3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]-N'-phenylbutanediamide

C28H31F4N3O5 — CID 175537442

About 2-(2-methylpropyl)-N-[3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]-N'-phenylbutanediamide

2-(2-methylpropyl)-N-[3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]-N'-phenylbutanediamide (PubChem CID 175537442) has the molecular formula C28H31F4N3O5 and a molecular weight of 565.56 g/mol. Its IUPAC name is 2-(2-methylpropyl)-N-[3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]-N'-phenylbutanediamide.

Molecular Properties

• Compound Name: 2-(2-methylpropyl)-N-[3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]-N'-phenylbutanediamide
• PubChem CID: 175537442
• Molecular Formula: C28H31F4N3O5
• Molecular Weight: 565.56 g/mol
• Exact Mass: 565.22
• IUPAC Name: 2-(2-methylpropyl)-N-[3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]-N'-phenylbutanediamide
• SMILES: CC(C)CC(CC(=O)Nc1ccccc1)C(=O)NC(C[C@@H]1CCNC1=O)C(=O)COc1c(F)c(F)cc(F)c1F
• InChI: InChI=1S/C28H31F4N3O5/c1-15(2)10-17(12-23(37)34-18-6-4-3-5-7-18)28(39)35-21(11-16-8-9-33-27(16)38)22(36)14-40-26-24(31)19(29)13-20(30)25(26)32/h3-7,13,15-17,21H,8-12,14H2,1-2H3,(H,33,38)(H,34,37)(H,35,39)/t16-,17?,21?/m0/s1
• InChIKey: PUGDCNSBWBNPPB-BQJIDLTASA-N
• XLogP: 3.89
• TPSA: 113.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.56
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropyl)-N-[3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]-N'-phenylbutanediamide?

The IUPAC name of 2-(2-methylpropyl)-N-[3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]-N'-phenylbutanediamide (CID 175537442) is 2-(2-methylpropyl)-N-[3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]-N'-phenylbutanediamide.

What is the SMILES notation for 2-(2-methylpropyl)-N-[3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]-N'-phenylbutanediamide?

The canonical SMILES for 2-(2-methylpropyl)-N-[3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]-N'-phenylbutanediamide is CC(C)CC(CC(=O)Nc1ccccc1)C(=O)NC(C[C@@H]1CCNC1=O)C(=O)COc1c(F)c(F)cc(F)c1F.

What is the InChIKey of 2-(2-methylpropyl)-N-[3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]-N'-phenylbutanediamide?

The InChIKey is PUGDCNSBWBNPPB-BQJIDLTASA-N. The full InChI is InChI=1S/C28H31F4N3O5/c1-15(2)10-17(12-23(37)34-18-6-4-3-5-7-18)28(39)35-21(11-16-8-9-33-27(16)38)22(36)14-40-26-24(31)19(29)13-20(30)25(26)32/h3-7,13,15-17,21H,8-12,14H2,1-2H3,(H,33,38)(H,34,37)(H,35,39)/t16-,17?,21?/m0/s1.

What are the key properties of 2-(2-methylpropyl)-N-[3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]-N'-phenylbutanediamide?

2-(2-methylpropyl)-N-[3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]-N'-phenylbutanediamide has a molecular weight of 565.56 g/mol, XLogP of 3.89, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-methylpropyl)-N-[3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]-N'-phenylbutanediamide is sourced from PubChem (CID 175537442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).