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

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

(2S)-N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-2-[3-[2-(difluoromethoxy)phenyl]pentanoylamino]-4,4-dimethylpentanamide (PubChem CID 174217094) has the molecular formula C30H42F2N4O6 and a molecular weight of 592.68 g/mol. Its IUPAC name is (2S)-N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-2-[3-[2-(difluoromethoxy)phenyl]pentanoylamino]-4,4-dimethylpentanamide.

Molecular Properties

Compound Name	(2S)-N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-2-[3-[2-(difluoromethoxy)phenyl]pentanoylamino]-4,4-dimethylpentanamide
PubChem CID	174217094
Molecular Formula	C30H42F2N4O6
Molecular Weight	592.68 g/mol
Exact Mass	592.31
IUPAC Name	(2S)-N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-2-[3-[2-(difluoromethoxy)phenyl]pentanoylamino]-4,4-dimethylpentanamide
SMILES	CCC(CC(=O)N[C@@H](CC(C)(C)C)C(=O)NC(CC1CCNC1=O)C(=O)C(=O)NC1CC1)c1ccccc1OC(F)F
InChI	InChI=1S/C30H42F2N4O6/c1-5-17(20-8-6-7-9-23(20)42-29(31)32)15-24(37)35-22(16-30(2,3)4)27(40)36-21(14-18-12-13-33-26(18)39)25(38)28(41)34-19-10-11-19/h6-9,17-19,21-22,29H,5,10-16H2,1-4H3,(H,33,39)(H,34,41)(H,35,37)(H,36,40)/t17?,18?,21?,22-/m0/s1
InChIKey	VYEDWXUHTOKSMP-RJSBPICXSA-N
XLogP	2.95
TPSA	142.70 Å²
H-Bond Donors	4
H-Bond Acceptors	6
Rotatable Bonds	15
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.68
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

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-[2-(difluoromethoxy)phenyl]pentanoylamino]-4,4-dimethylpentanamide?

The IUPAC name of (2S)-N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-2-[3-[2-(difluoromethoxy)phenyl]pentanoylamino]-4,4-dimethylpentanamide (CID 174217094) is (2S)-N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-2-[3-[2-(difluoromethoxy)phenyl]pentanoylamino]-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-[2-(difluoromethoxy)phenyl]pentanoylamino]-4,4-dimethylpentanamide?

The canonical SMILES for (2S)-N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-2-[3-[2-(difluoromethoxy)phenyl]pentanoylamino]-4,4-dimethylpentanamide is CCC(CC(=O)N[C@@H](CC(C)(C)C)C(=O)NC(CC1CCNC1=O)C(=O)C(=O)NC1CC1)c1ccccc1OC(F)F.

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

The InChIKey is VYEDWXUHTOKSMP-RJSBPICXSA-N. The full InChI is InChI=1S/C30H42F2N4O6/c1-5-17(20-8-6-7-9-23(20)42-29(31)32)15-24(37)35-22(16-30(2,3)4)27(40)36-21(14-18-12-13-33-26(18)39)25(38)28(41)34-19-10-11-19/h6-9,17-19,21-22,29H,5,10-16H2,1-4H3,(H,33,39)(H,34,41)(H,35,37)(H,36,40)/t17?,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-[2-(difluoromethoxy)phenyl]pentanoylamino]-4,4-dimethylpentanamide?

(2S)-N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-2-[3-[2-(difluoromethoxy)phenyl]pentanoylamino]-4,4-dimethylpentanamide has a molecular weight of 592.68 g/mol, XLogP of 2.95, 15 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-[2-(difluoromethoxy)phenyl]pentanoylamino]-4,4-dimethylpentanamide is sourced from PubChem (CID 174217094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).