(2S,4R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[3,3-dimethyl-2-[[1-(4-methylphenyl)-1-oxobutan-2-yl]carbamoylamino]butanoyl]-4-methylpyrrolidine-2-carboxamide

C31H45N5O6 — CID 143361863

About (2S,4R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[3,3-dimethyl-2-[[1-(4-methylphenyl)-1-oxobutan-2-yl]carbamoylamino]butanoyl]-4-methylpyrrolidine-2-carboxamide

(2S,4R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[3,3-dimethyl-2-[[1-(4-methylphenyl)-1-oxobutan-2-yl]carbamoylamino]butanoyl]-4-methylpyrrolidine-2-carboxamide (PubChem CID 143361863) has the molecular formula C31H45N5O6 and a molecular weight of 583.73 g/mol. Its IUPAC name is (2S,4R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[3,3-dimethyl-2-[[1-(4-methylphenyl)-1-oxobutan-2-yl]carbamoylamino]butanoyl]-4-methylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[3,3-dimethyl-2-[[1-(4-methylphenyl)-1-oxobutan-2-yl]carbamoylamino]butanoyl]-4-methylpyrrolidine-2-carboxamide
• PubChem CID: 143361863
• Molecular Formula: C31H45N5O6
• Molecular Weight: 583.73 g/mol
• Exact Mass: 583.34
• IUPAC Name: (2S,4R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[3,3-dimethyl-2-[[1-(4-methylphenyl)-1-oxobutan-2-yl]carbamoylamino]butanoyl]-4-methylpyrrolidine-2-carboxamide
• SMILES: CCC(NC(=O)NC(C(=O)N1C[C@H](C)C[C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C(C)(C)C)C(=O)c1ccc(C)cc1
• InChI: InChI=1S/C31H45N5O6/c1-7-21(24(37)20-12-8-17(2)9-13-20)34-30(42)35-26(31(4,5)6)29(41)36-16-18(3)14-23(36)28(40)33-22(15-19-10-11-19)25(38)27(32)39/h8-9,12-13,18-19,21-23,26H,7,10-11,14-16H2,1-6H3,(H2,32,39)(H,33,40)(H2,34,35,42)/t18-,21?,22?,23+,26?/m1/s1
• InChIKey: GWXNKELMAKSWAA-ZORCXDLCSA-N
• XLogP: 2.25
• TPSA: 167.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.73
LogP ≤ 5	2.25
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,4R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[3,3-dimethyl-2-[[1-(4-methylphenyl)-1-oxobutan-2-yl]carbamoylamino]butanoyl]-4-methylpyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[3,3-dimethyl-2-[[1-(4-methylphenyl)-1-oxobutan-2-yl]carbamoylamino]butanoyl]-4-methylpyrrolidine-2-carboxamide (CID 143361863) is (2S,4R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[3,3-dimethyl-2-[[1-(4-methylphenyl)-1-oxobutan-2-yl]carbamoylamino]butanoyl]-4-methylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[3,3-dimethyl-2-[[1-(4-methylphenyl)-1-oxobutan-2-yl]carbamoylamino]butanoyl]-4-methylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[3,3-dimethyl-2-[[1-(4-methylphenyl)-1-oxobutan-2-yl]carbamoylamino]butanoyl]-4-methylpyrrolidine-2-carboxamide is CCC(NC(=O)NC(C(=O)N1C[C@H](C)C[C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C(C)(C)C)C(=O)c1ccc(C)cc1.

What is the InChIKey of (2S,4R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[3,3-dimethyl-2-[[1-(4-methylphenyl)-1-oxobutan-2-yl]carbamoylamino]butanoyl]-4-methylpyrrolidine-2-carboxamide?

The InChIKey is GWXNKELMAKSWAA-ZORCXDLCSA-N. The full InChI is InChI=1S/C31H45N5O6/c1-7-21(24(37)20-12-8-17(2)9-13-20)34-30(42)35-26(31(4,5)6)29(41)36-16-18(3)14-23(36)28(40)33-22(15-19-10-11-19)25(38)27(32)39/h8-9,12-13,18-19,21-23,26H,7,10-11,14-16H2,1-6H3,(H2,32,39)(H,33,40)(H2,34,35,42)/t18-,21?,22?,23+,26?/m1/s1.

What are the key properties of (2S,4R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[3,3-dimethyl-2-[[1-(4-methylphenyl)-1-oxobutan-2-yl]carbamoylamino]butanoyl]-4-methylpyrrolidine-2-carboxamide?

(2S,4R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[3,3-dimethyl-2-[[1-(4-methylphenyl)-1-oxobutan-2-yl]carbamoylamino]butanoyl]-4-methylpyrrolidine-2-carboxamide has a molecular weight of 583.73 g/mol, XLogP of 2.25, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[3,3-dimethyl-2-[[1-(4-methylphenyl)-1-oxobutan-2-yl]carbamoylamino]butanoyl]-4-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 143361863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).