N-[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[[3-(2,4-difluorophenyl)-4,4,4-trifluorobutanoyl]amino]-4,4-dimethylpentanamide

C28H35F5N4O5 — CID 174217130

About N-[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[[3-(2,4-difluorophenyl)-4,4,4-trifluorobutanoyl]amino]-4,4-dimethylpentanamide

N-[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[[3-(2,4-difluorophenyl)-4,4,4-trifluorobutanoyl]amino]-4,4-dimethylpentanamide (PubChem CID 174217130) has the molecular formula C28H35F5N4O5 and a molecular weight of 602.60 g/mol. Its IUPAC name is N-[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[[3-(2,4-difluorophenyl)-4,4,4-trifluorobutanoyl]amino]-4,4-dimethylpentanamide.

Molecular Properties

• Compound Name: N-[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[[3-(2,4-difluorophenyl)-4,4,4-trifluorobutanoyl]amino]-4,4-dimethylpentanamide
• PubChem CID: 174217130
• Molecular Formula: C28H35F5N4O5
• Molecular Weight: 602.60 g/mol
• Exact Mass: 602.25
• IUPAC Name: N-[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[[3-(2,4-difluorophenyl)-4,4,4-trifluorobutanoyl]amino]-4,4-dimethylpentanamide
• SMILES: CC(C)(C)CC(NC(=O)CC(c1ccc(F)cc1F)C(F)(F)F)C(=O)NC(C[C@@H]1CCNC1=O)C(=O)C(=O)NC1CC1
• InChI: InChI=1S/C28H35F5N4O5/c1-27(2,3)13-21(36-22(38)12-18(28(31,32)33)17-7-4-15(29)11-19(17)30)25(41)37-20(10-14-8-9-34-24(14)40)23(39)26(42)35-16-5-6-16/h4,7,11,14,16,18,20-21H,5-6,8-10,12-13H2,1-3H3,(H,34,40)(H,35,42)(H,36,38)(H,37,41)/t14-,18?,20?,21?/m0/s1
• InChIKey: DAHUEOFHGPREPC-RVEGMMTJSA-N
• XLogP: 2.78
• TPSA: 133.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.60
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[[3-(2,4-difluorophenyl)-4,4,4-trifluorobutanoyl]amino]-4,4-dimethylpentanamide?

The IUPAC name of N-[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[[3-(2,4-difluorophenyl)-4,4,4-trifluorobutanoyl]amino]-4,4-dimethylpentanamide (CID 174217130) is N-[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[[3-(2,4-difluorophenyl)-4,4,4-trifluorobutanoyl]amino]-4,4-dimethylpentanamide.

What is the SMILES notation for N-[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[[3-(2,4-difluorophenyl)-4,4,4-trifluorobutanoyl]amino]-4,4-dimethylpentanamide?

The canonical SMILES for N-[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[[3-(2,4-difluorophenyl)-4,4,4-trifluorobutanoyl]amino]-4,4-dimethylpentanamide is CC(C)(C)CC(NC(=O)CC(c1ccc(F)cc1F)C(F)(F)F)C(=O)NC(C[C@@H]1CCNC1=O)C(=O)C(=O)NC1CC1.

What is the InChIKey of N-[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[[3-(2,4-difluorophenyl)-4,4,4-trifluorobutanoyl]amino]-4,4-dimethylpentanamide?

The InChIKey is DAHUEOFHGPREPC-RVEGMMTJSA-N. The full InChI is InChI=1S/C28H35F5N4O5/c1-27(2,3)13-21(36-22(38)12-18(28(31,32)33)17-7-4-15(29)11-19(17)30)25(41)37-20(10-14-8-9-34-24(14)40)23(39)26(42)35-16-5-6-16/h4,7,11,14,16,18,20-21H,5-6,8-10,12-13H2,1-3H3,(H,34,40)(H,35,42)(H,36,38)(H,37,41)/t14-,18?,20?,21?/m0/s1.

What are the key properties of N-[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[[3-(2,4-difluorophenyl)-4,4,4-trifluorobutanoyl]amino]-4,4-dimethylpentanamide?

N-[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[[3-(2,4-difluorophenyl)-4,4,4-trifluorobutanoyl]amino]-4,4-dimethylpentanamide has a molecular weight of 602.60 g/mol, XLogP of 2.78, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[[3-(2,4-difluorophenyl)-4,4,4-trifluorobutanoyl]amino]-4,4-dimethylpentanamide is sourced from PubChem (CID 174217130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).