4-cyclopropyl-2-oxo-3-(sulfanylamino)butanamide;1-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-3-(3-methyl-1-oxo-1-pyridin-3-ylbutan-2-yl)urea

C29H44N6O6S — CID 143352439

About 4-cyclopropyl-2-oxo-3-(sulfanylamino)butanamide;1-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-3-(3-methyl-1-oxo-1-pyridin-3-ylbutan-2-yl)urea

4-cyclopropyl-2-oxo-3-(sulfanylamino)butanamide;1-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-3-(3-methyl-1-oxo-1-pyridin-3-ylbutan-2-yl)urea (PubChem CID 143352439) has the molecular formula C29H44N6O6S and a molecular weight of 604.77 g/mol. Its IUPAC name is 4-cyclopropyl-2-oxo-3-(sulfanylamino)butanamide;1-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-3-(3-methyl-1-oxo-1-pyridin-3-ylbutan-2-yl)urea.

Molecular Properties

• Compound Name: 4-cyclopropyl-2-oxo-3-(sulfanylamino)butanamide;1-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-3-(3-methyl-1-oxo-1-pyridin-3-ylbutan-2-yl)urea
• PubChem CID: 143352439
• Molecular Formula: C29H44N6O6S
• Molecular Weight: 604.77 g/mol
• Exact Mass: 604.30
• IUPAC Name: 4-cyclopropyl-2-oxo-3-(sulfanylamino)butanamide;1-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-3-(3-methyl-1-oxo-1-pyridin-3-ylbutan-2-yl)urea
• SMILES: CC(C)C(NC(=O)NC(C(=O)N1CCCC1C=O)C(C)(C)C)C(=O)c1cccnc1.NC(=O)C(=O)C(CC1CC1)NS
• InChI: InChI=1S/C22H32N4O4.C7H12N2O2S/c1-14(2)17(18(28)15-8-6-10-23-12-15)24-21(30)25-19(22(3,4)5)20(29)26-11-7-9-16(26)13-27;8-7(11)6(10)5(9-12)3-4-1-2-4/h6,8,10,12-14,16-17,19H,7,9,11H2,1-5H3,(H2,24,25,30);4-5,9,12H,1-3H2,(H2,8,11)
• InChIKey: UIOGXGXQQKDUDV-UHFFFAOYSA-N
• XLogP: 1.84
• TPSA: 180.66 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.77
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-2-oxo-3-(sulfanylamino)butanamide;1-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-3-(3-methyl-1-oxo-1-pyridin-3-ylbutan-2-yl)urea?

The IUPAC name of 4-cyclopropyl-2-oxo-3-(sulfanylamino)butanamide;1-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-3-(3-methyl-1-oxo-1-pyridin-3-ylbutan-2-yl)urea (CID 143352439) is 4-cyclopropyl-2-oxo-3-(sulfanylamino)butanamide;1-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-3-(3-methyl-1-oxo-1-pyridin-3-ylbutan-2-yl)urea.

What is the SMILES notation for 4-cyclopropyl-2-oxo-3-(sulfanylamino)butanamide;1-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-3-(3-methyl-1-oxo-1-pyridin-3-ylbutan-2-yl)urea?

The canonical SMILES for 4-cyclopropyl-2-oxo-3-(sulfanylamino)butanamide;1-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-3-(3-methyl-1-oxo-1-pyridin-3-ylbutan-2-yl)urea is CC(C)C(NC(=O)NC(C(=O)N1CCCC1C=O)C(C)(C)C)C(=O)c1cccnc1.NC(=O)C(=O)C(CC1CC1)NS.

What is the InChIKey of 4-cyclopropyl-2-oxo-3-(sulfanylamino)butanamide;1-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-3-(3-methyl-1-oxo-1-pyridin-3-ylbutan-2-yl)urea?

The InChIKey is UIOGXGXQQKDUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O4.C7H12N2O2S/c1-14(2)17(18(28)15-8-6-10-23-12-15)24-21(30)25-19(22(3,4)5)20(29)26-11-7-9-16(26)13-27;8-7(11)6(10)5(9-12)3-4-1-2-4/h6,8,10,12-14,16-17,19H,7,9,11H2,1-5H3,(H2,24,25,30);4-5,9,12H,1-3H2,(H2,8,11).

What are the key properties of 4-cyclopropyl-2-oxo-3-(sulfanylamino)butanamide;1-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-3-(3-methyl-1-oxo-1-pyridin-3-ylbutan-2-yl)urea?

4-cyclopropyl-2-oxo-3-(sulfanylamino)butanamide;1-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-3-(3-methyl-1-oxo-1-pyridin-3-ylbutan-2-yl)urea has a molecular weight of 604.77 g/mol, XLogP of 1.84, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyclopropyl-2-oxo-3-(sulfanylamino)butanamide;1-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-3-(3-methyl-1-oxo-1-pyridin-3-ylbutan-2-yl)urea is sourced from PubChem (CID 143352439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).