N-[1-[[1-[[3-cyclopentyl-1-(oxiran-2-yl)-1-oxopropan-2-yl]amino]-3-(4-methylsulfanylphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-hydroxy-3-methylbutanamide;ethane

C30H47N3O6S — CID 144719216

About N-[1-[[1-[[3-cyclopentyl-1-(oxiran-2-yl)-1-oxopropan-2-yl]amino]-3-(4-methylsulfanylphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-hydroxy-3-methylbutanamide;ethane

N-[1-[[1-[[3-cyclopentyl-1-(oxiran-2-yl)-1-oxopropan-2-yl]amino]-3-(4-methylsulfanylphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-hydroxy-3-methylbutanamide;ethane (PubChem CID 144719216) has the molecular formula C30H47N3O6S and a molecular weight of 577.79 g/mol. Its IUPAC name is N-[1-[[1-[[3-cyclopentyl-1-(oxiran-2-yl)-1-oxopropan-2-yl]amino]-3-(4-methylsulfanylphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-hydroxy-3-methylbutanamide;ethane.

Molecular Properties

• Compound Name: N-[1-[[1-[[3-cyclopentyl-1-(oxiran-2-yl)-1-oxopropan-2-yl]amino]-3-(4-methylsulfanylphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-hydroxy-3-methylbutanamide;ethane
• PubChem CID: 144719216
• Molecular Formula: C30H47N3O6S
• Molecular Weight: 577.79 g/mol
• Exact Mass: 577.32
• IUPAC Name: N-[1-[[1-[[3-cyclopentyl-1-(oxiran-2-yl)-1-oxopropan-2-yl]amino]-3-(4-methylsulfanylphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-hydroxy-3-methylbutanamide;ethane
• SMILES: CC.CSc1ccc(CC(NC(=O)C(C)NC(=O)CC(C)(C)O)C(=O)NC(CC2CCCC2)C(=O)C2CO2)cc1
• InChI: InChI=1S/C28H41N3O6S.C2H6/c1-17(29-24(32)15-28(2,3)36)26(34)31-22(14-19-9-11-20(38-4)12-10-19)27(35)30-21(25(33)23-16-37-23)13-18-7-5-6-8-18;1-2/h9-12,17-18,21-23,36H,5-8,13-16H2,1-4H3,(H,29,32)(H,30,35)(H,31,34);1-2H3
• InChIKey: OHGVRUQUXCJONA-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 137.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.79
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[[1-[[3-cyclopentyl-1-(oxiran-2-yl)-1-oxopropan-2-yl]amino]-3-(4-methylsulfanylphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-hydroxy-3-methylbutanamide;ethane?

The IUPAC name of N-[1-[[1-[[3-cyclopentyl-1-(oxiran-2-yl)-1-oxopropan-2-yl]amino]-3-(4-methylsulfanylphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-hydroxy-3-methylbutanamide;ethane (CID 144719216) is N-[1-[[1-[[3-cyclopentyl-1-(oxiran-2-yl)-1-oxopropan-2-yl]amino]-3-(4-methylsulfanylphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-hydroxy-3-methylbutanamide;ethane.

What is the SMILES notation for N-[1-[[1-[[3-cyclopentyl-1-(oxiran-2-yl)-1-oxopropan-2-yl]amino]-3-(4-methylsulfanylphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-hydroxy-3-methylbutanamide;ethane?

The canonical SMILES for N-[1-[[1-[[3-cyclopentyl-1-(oxiran-2-yl)-1-oxopropan-2-yl]amino]-3-(4-methylsulfanylphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-hydroxy-3-methylbutanamide;ethane is CC.CSc1ccc(CC(NC(=O)C(C)NC(=O)CC(C)(C)O)C(=O)NC(CC2CCCC2)C(=O)C2CO2)cc1.

What is the InChIKey of N-[1-[[1-[[3-cyclopentyl-1-(oxiran-2-yl)-1-oxopropan-2-yl]amino]-3-(4-methylsulfanylphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-hydroxy-3-methylbutanamide;ethane?

The InChIKey is OHGVRUQUXCJONA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N3O6S.C2H6/c1-17(29-24(32)15-28(2,3)36)26(34)31-22(14-19-9-11-20(38-4)12-10-19)27(35)30-21(25(33)23-16-37-23)13-18-7-5-6-8-18;1-2/h9-12,17-18,21-23,36H,5-8,13-16H2,1-4H3,(H,29,32)(H,30,35)(H,31,34);1-2H3.

What are the key properties of N-[1-[[1-[[3-cyclopentyl-1-(oxiran-2-yl)-1-oxopropan-2-yl]amino]-3-(4-methylsulfanylphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-hydroxy-3-methylbutanamide;ethane?

N-[1-[[1-[[3-cyclopentyl-1-(oxiran-2-yl)-1-oxopropan-2-yl]amino]-3-(4-methylsulfanylphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-hydroxy-3-methylbutanamide;ethane has a molecular weight of 577.79 g/mol, XLogP of 3.16, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[1-[[3-cyclopentyl-1-(oxiran-2-yl)-1-oxopropan-2-yl]amino]-3-(4-methylsulfanylphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-hydroxy-3-methylbutanamide;ethane is sourced from PubChem (CID 144719216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).