3-methyl-N-[[3-methyl-1-(2-methyloxiran-2-yl)-1-oxobutan-2-yl]carbamoyl]-2-[(2-morpholin-4-ylacetyl)carbamoylamino]butanamide

C21H35N5O7 — CID 167262544

About 3-methyl-N-[[3-methyl-1-(2-methyloxiran-2-yl)-1-oxobutan-2-yl]carbamoyl]-2-[(2-morpholin-4-ylacetyl)carbamoylamino]butanamide

3-methyl-N-[[3-methyl-1-(2-methyloxiran-2-yl)-1-oxobutan-2-yl]carbamoyl]-2-[(2-morpholin-4-ylacetyl)carbamoylamino]butanamide (PubChem CID 167262544) has the molecular formula C21H35N5O7 and a molecular weight of 469.54 g/mol. Its IUPAC name is 3-methyl-N-[[3-methyl-1-(2-methyloxiran-2-yl)-1-oxobutan-2-yl]carbamoyl]-2-[(2-morpholin-4-ylacetyl)carbamoylamino]butanamide.

Molecular Properties

• Compound Name: 3-methyl-N-[[3-methyl-1-(2-methyloxiran-2-yl)-1-oxobutan-2-yl]carbamoyl]-2-[(2-morpholin-4-ylacetyl)carbamoylamino]butanamide
• PubChem CID: 167262544
• Molecular Formula: C21H35N5O7
• Molecular Weight: 469.54 g/mol
• Exact Mass: 469.25
• IUPAC Name: 3-methyl-N-[[3-methyl-1-(2-methyloxiran-2-yl)-1-oxobutan-2-yl]carbamoyl]-2-[(2-morpholin-4-ylacetyl)carbamoylamino]butanamide
• SMILES: CC(C)C(NC(=O)NC(=O)CN1CCOCC1)C(=O)NC(=O)NC(C(=O)C1(C)CO1)C(C)C
• InChI: InChI=1S/C21H35N5O7/c1-12(2)15(17(28)21(5)11-33-21)23-20(31)25-18(29)16(13(3)4)24-19(30)22-14(27)10-26-6-8-32-9-7-26/h12-13,15-16H,6-11H2,1-5H3,(H2,22,24,27,30)(H2,23,25,29,31)
• InChIKey: PABACNVMIBIYTP-UHFFFAOYSA-N
• XLogP: -0.62
• TPSA: 158.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.54
LogP ≤ 5	-0.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[[3-methyl-1-(2-methyloxiran-2-yl)-1-oxobutan-2-yl]carbamoyl]-2-[(2-morpholin-4-ylacetyl)carbamoylamino]butanamide?

The IUPAC name of 3-methyl-N-[[3-methyl-1-(2-methyloxiran-2-yl)-1-oxobutan-2-yl]carbamoyl]-2-[(2-morpholin-4-ylacetyl)carbamoylamino]butanamide (CID 167262544) is 3-methyl-N-[[3-methyl-1-(2-methyloxiran-2-yl)-1-oxobutan-2-yl]carbamoyl]-2-[(2-morpholin-4-ylacetyl)carbamoylamino]butanamide.

What is the SMILES notation for 3-methyl-N-[[3-methyl-1-(2-methyloxiran-2-yl)-1-oxobutan-2-yl]carbamoyl]-2-[(2-morpholin-4-ylacetyl)carbamoylamino]butanamide?

The canonical SMILES for 3-methyl-N-[[3-methyl-1-(2-methyloxiran-2-yl)-1-oxobutan-2-yl]carbamoyl]-2-[(2-morpholin-4-ylacetyl)carbamoylamino]butanamide is CC(C)C(NC(=O)NC(=O)CN1CCOCC1)C(=O)NC(=O)NC(C(=O)C1(C)CO1)C(C)C.

What is the InChIKey of 3-methyl-N-[[3-methyl-1-(2-methyloxiran-2-yl)-1-oxobutan-2-yl]carbamoyl]-2-[(2-morpholin-4-ylacetyl)carbamoylamino]butanamide?

The InChIKey is PABACNVMIBIYTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O7/c1-12(2)15(17(28)21(5)11-33-21)23-20(31)25-18(29)16(13(3)4)24-19(30)22-14(27)10-26-6-8-32-9-7-26/h12-13,15-16H,6-11H2,1-5H3,(H2,22,24,27,30)(H2,23,25,29,31).

What are the key properties of 3-methyl-N-[[3-methyl-1-(2-methyloxiran-2-yl)-1-oxobutan-2-yl]carbamoyl]-2-[(2-morpholin-4-ylacetyl)carbamoylamino]butanamide?

3-methyl-N-[[3-methyl-1-(2-methyloxiran-2-yl)-1-oxobutan-2-yl]carbamoyl]-2-[(2-morpholin-4-ylacetyl)carbamoylamino]butanamide has a molecular weight of 469.54 g/mol, XLogP of -0.62, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-N-[[3-methyl-1-(2-methyloxiran-2-yl)-1-oxobutan-2-yl]carbamoyl]-2-[(2-morpholin-4-ylacetyl)carbamoylamino]butanamide is sourced from PubChem (CID 167262544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).