N-[(2S)-3-(3-fluorophenyl)-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenoxy]butan-2-yl]amino]propan-2-yl]pentanamide

C29H32F5N3O6 — CID 177146727

About N-[(2S)-3-(3-fluorophenyl)-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenoxy]butan-2-yl]amino]propan-2-yl]pentanamide

N-[(2S)-3-(3-fluorophenyl)-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenoxy]butan-2-yl]amino]propan-2-yl]pentanamide (PubChem CID 177146727) has the molecular formula C29H32F5N3O6 and a molecular weight of 613.58 g/mol. Its IUPAC name is N-[(2S)-3-(3-fluorophenyl)-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenoxy]butan-2-yl]amino]propan-2-yl]pentanamide.

Molecular Properties

• Compound Name: N-[(2S)-3-(3-fluorophenyl)-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenoxy]butan-2-yl]amino]propan-2-yl]pentanamide
• PubChem CID: 177146727
• Molecular Formula: C29H32F5N3O6
• Molecular Weight: 613.58 g/mol
• Exact Mass: 613.22
• IUPAC Name: N-[(2S)-3-(3-fluorophenyl)-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenoxy]butan-2-yl]amino]propan-2-yl]pentanamide
• SMILES: CCCCC(=O)N[C@@H](Cc1cccc(F)c1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COc1c(F)c(F)c(CO)c(F)c1F
• InChI: InChI=1S/C29H32F5N3O6/c1-2-3-7-22(40)36-20(11-15-5-4-6-17(30)10-15)29(42)37-19(12-16-8-9-35-28(16)41)21(39)14-43-27-25(33)23(31)18(13-38)24(32)26(27)34/h4-6,10,16,19-20,38H,2-3,7-9,11-14H2,1H3,(H,35,41)(H,36,40)(H,37,42)/t16-,19-,20-/m0/s1
• InChIKey: IZTHJTLBOQNBSK-VDGAXYAQSA-N
• XLogP: 2.75
• TPSA: 133.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.58
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(3-fluorophenyl)-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenoxy]butan-2-yl]amino]propan-2-yl]pentanamide?

The IUPAC name of N-[(2S)-3-(3-fluorophenyl)-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenoxy]butan-2-yl]amino]propan-2-yl]pentanamide (CID 177146727) is N-[(2S)-3-(3-fluorophenyl)-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenoxy]butan-2-yl]amino]propan-2-yl]pentanamide.

What is the SMILES notation for N-[(2S)-3-(3-fluorophenyl)-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenoxy]butan-2-yl]amino]propan-2-yl]pentanamide?

The canonical SMILES for N-[(2S)-3-(3-fluorophenyl)-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenoxy]butan-2-yl]amino]propan-2-yl]pentanamide is CCCCC(=O)N[C@@H](Cc1cccc(F)c1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COc1c(F)c(F)c(CO)c(F)c1F.

What is the InChIKey of N-[(2S)-3-(3-fluorophenyl)-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenoxy]butan-2-yl]amino]propan-2-yl]pentanamide?

The InChIKey is IZTHJTLBOQNBSK-VDGAXYAQSA-N. The full InChI is InChI=1S/C29H32F5N3O6/c1-2-3-7-22(40)36-20(11-15-5-4-6-17(30)10-15)29(42)37-19(12-16-8-9-35-28(16)41)21(39)14-43-27-25(33)23(31)18(13-38)24(32)26(27)34/h4-6,10,16,19-20,38H,2-3,7-9,11-14H2,1H3,(H,35,41)(H,36,40)(H,37,42)/t16-,19-,20-/m0/s1.

What are the key properties of N-[(2S)-3-(3-fluorophenyl)-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenoxy]butan-2-yl]amino]propan-2-yl]pentanamide?

N-[(2S)-3-(3-fluorophenyl)-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenoxy]butan-2-yl]amino]propan-2-yl]pentanamide has a molecular weight of 613.58 g/mol, XLogP of 2.75, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-(3-fluorophenyl)-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenoxy]butan-2-yl]amino]propan-2-yl]pentanamide is sourced from PubChem (CID 177146727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).