(2S)-N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-2-[3-[3-(difluoromethoxy)phenyl]butanoylamino]-4,4-dimethylpentanamide

C29H40F2N4O6 — CID 174217081

About (2S)-N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-2-[3-[3-(difluoromethoxy)phenyl]butanoylamino]-4,4-dimethylpentanamide

(2S)-N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-2-[3-[3-(difluoromethoxy)phenyl]butanoylamino]-4,4-dimethylpentanamide (PubChem CID 174217081) has the molecular formula C29H40F2N4O6 and a molecular weight of 578.66 g/mol. Its IUPAC name is (2S)-N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-2-[3-[3-(difluoromethoxy)phenyl]butanoylamino]-4,4-dimethylpentanamide.

Molecular Properties

• Compound Name: (2S)-N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-2-[3-[3-(difluoromethoxy)phenyl]butanoylamino]-4,4-dimethylpentanamide
• PubChem CID: 174217081
• Molecular Formula: C29H40F2N4O6
• Molecular Weight: 578.66 g/mol
• Exact Mass: 578.29
• IUPAC Name: (2S)-N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-2-[3-[3-(difluoromethoxy)phenyl]butanoylamino]-4,4-dimethylpentanamide
• SMILES: CC(CC(=O)N[C@@H](CC(C)(C)C)C(=O)NC(CC1CCNC1=O)C(=O)C(=O)NC1CC1)c1cccc(OC(F)F)c1
• InChI: InChI=1S/C29H40F2N4O6/c1-16(17-6-5-7-20(13-17)41-28(30)31)12-23(36)34-22(15-29(2,3)4)26(39)35-21(14-18-10-11-32-25(18)38)24(37)27(40)33-19-8-9-19/h5-7,13,16,18-19,21-22,28H,8-12,14-15H2,1-4H3,(H,32,38)(H,33,40)(H,34,36)(H,35,39)/t16?,18?,21?,22-/m0/s1
• InChIKey: LGOPFIPXOFWFPP-SISMUFEVSA-N
• XLogP: 2.56
• TPSA: 142.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.66
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-2-[3-[3-(difluoromethoxy)phenyl]butanoylamino]-4,4-dimethylpentanamide (CID 174217081) is (2S)-N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-2-[3-[3-(difluoromethoxy)phenyl]butanoylamino]-4,4-dimethylpentanamide.

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

The canonical SMILES for (2S)-N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-2-[3-[3-(difluoromethoxy)phenyl]butanoylamino]-4,4-dimethylpentanamide is CC(CC(=O)N[C@@H](CC(C)(C)C)C(=O)NC(CC1CCNC1=O)C(=O)C(=O)NC1CC1)c1cccc(OC(F)F)c1.

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

The InChIKey is LGOPFIPXOFWFPP-SISMUFEVSA-N. The full InChI is InChI=1S/C29H40F2N4O6/c1-16(17-6-5-7-20(13-17)41-28(30)31)12-23(36)34-22(15-29(2,3)4)26(39)35-21(14-18-10-11-32-25(18)38)24(37)27(40)33-19-8-9-19/h5-7,13,16,18-19,21-22,28H,8-12,14-15H2,1-4H3,(H,32,38)(H,33,40)(H,34,36)(H,35,39)/t16?,18?,21?,22-/m0/s1.

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

(2S)-N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-2-[3-[3-(difluoromethoxy)phenyl]butanoylamino]-4,4-dimethylpentanamide has a molecular weight of 578.66 g/mol, XLogP of 2.56, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-2-[3-[3-(difluoromethoxy)phenyl]butanoylamino]-4,4-dimethylpentanamide is sourced from PubChem (CID 174217081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).