3-[(2S)-4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]benzamide

C24H27F3N4O5 — CID 171758079

IUPAC3-[(2S)-4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]benzamide
SMILESC[C@@H]1C[C@H](C[C@H](C(=O)C(=O)NC2CC2)c2cccc(C(N)=O)c2NC(=O)C2(C(F)(F)F)CC2)C(=O)N1
InChIInChI=1S/C24H27F3N4O5/c1-11-9-12(20(34)29-11)10-16(18(32)21(35)30-13-5-6-13)14-3-2-4-15(19(28)33)17(14)31-22(36)23(7-8-23)24(25,26)27/h2-4,11-13,16H,5-10H2,1H3,(H2,28,33)(H,29,34)(H,30,35)(H,31,36)/t11-,12-,16+/m1/s1
InChIKeyXDHVMEWTFFNKJP-HSMVNMDESA-N
MW508.50 g/mol
LogP1.91
Rot. Bonds9

About 3-[(2S)-4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]benzamide

3-[(2S)-4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]benzamide (PubChem CID 171758079) has the molecular formula C24H27F3N4O5 and a molecular weight of 508.50 g/mol. Its IUPAC name is 3-[(2S)-4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]benzamide.

Molecular Properties

Compound Name3-[(2S)-4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]benzamide
PubChem CID171758079
Molecular FormulaC24H27F3N4O5
Molecular Weight508.50 g/mol
Exact Mass508.19
IUPAC Name3-[(2S)-4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]benzamide
SMILESC[C@@H]1C[C@H](C[C@H](C(=O)C(=O)NC2CC2)c2cccc(C(N)=O)c2NC(=O)C2(C(F)(F)F)CC2)C(=O)N1
InChIInChI=1S/C24H27F3N4O5/c1-11-9-12(20(34)29-11)10-16(18(32)21(35)30-13-5-6-13)14-3-2-4-15(19(28)33)17(14)31-22(36)23(7-8-23)24(25,26)27/h2-4,11-13,16H,5-10H2,1H3,(H2,28,33)(H,29,34)(H,30,35)(H,31,36)/t11-,12-,16+/m1/s1
InChIKeyXDHVMEWTFFNKJP-HSMVNMDESA-N
XLogP1.91
TPSA147.46 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.50
LogP ≤ 51.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(2S)-4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]benzamide?
The IUPAC name of 3-[(2S)-4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]benzamide (CID 171758079) is 3-[(2S)-4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]benzamide.
What is the SMILES notation for 3-[(2S)-4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]benzamide?
The canonical SMILES for 3-[(2S)-4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]benzamide is C[C@@H]1C[C@H](C[C@H](C(=O)C(=O)NC2CC2)c2cccc(C(N)=O)c2NC(=O)C2(C(F)(F)F)CC2)C(=O)N1.
What is the InChIKey of 3-[(2S)-4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]benzamide?
The InChIKey is XDHVMEWTFFNKJP-HSMVNMDESA-N. The full InChI is InChI=1S/C24H27F3N4O5/c1-11-9-12(20(34)29-11)10-16(18(32)21(35)30-13-5-6-13)14-3-2-4-15(19(28)33)17(14)31-22(36)23(7-8-23)24(25,26)27/h2-4,11-13,16H,5-10H2,1H3,(H2,28,33)(H,29,34)(H,30,35)(H,31,36)/t11-,12-,16+/m1/s1.
What are the key properties of 3-[(2S)-4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]benzamide?
3-[(2S)-4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]benzamide has a molecular weight of 508.50 g/mol, XLogP of 1.91, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]benzamide is sourced from PubChem (CID 171758079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).