N-[(2S)-1-[[(1E,2S)-1-(2,4-dioxoimidazolidin-1-yl)imino-4-methylpentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-(2-morpholin-4-ylethoxy)benzamide

C28H42N6O6 — CID 44529721

About N-[(2S)-1-[[(1E,2S)-1-(2,4-dioxoimidazolidin-1-yl)imino-4-methylpentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-(2-morpholin-4-ylethoxy)benzamide

N-[(2S)-1-[[(1E,2S)-1-(2,4-dioxoimidazolidin-1-yl)imino-4-methylpentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-(2-morpholin-4-ylethoxy)benzamide (PubChem CID 44529721) has the molecular formula C28H42N6O6 and a molecular weight of 558.68 g/mol. Its IUPAC name is N-[(2S)-1-[[(1E,2S)-1-(2,4-dioxoimidazolidin-1-yl)imino-4-methylpentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-(2-morpholin-4-ylethoxy)benzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(1E,2S)-1-(2,4-dioxoimidazolidin-1-yl)imino-4-methylpentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-(2-morpholin-4-ylethoxy)benzamide
• PubChem CID: 44529721
• Molecular Formula: C28H42N6O6
• Molecular Weight: 558.68 g/mol
• Exact Mass: 558.32
• IUPAC Name: N-[(2S)-1-[[(1E,2S)-1-(2,4-dioxoimidazolidin-1-yl)imino-4-methylpentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-(2-morpholin-4-ylethoxy)benzamide
• SMILES: CC(C)C[C@@H](/C=N/N1CC(=O)NC1=O)NC(=O)[C@H](CC(C)C)NC(=O)c1ccc(OCCN2CCOCC2)cc1
• InChI: InChI=1S/C28H42N6O6/c1-19(2)15-22(17-29-34-18-25(35)32-28(34)38)30-27(37)24(16-20(3)4)31-26(36)21-5-7-23(8-6-21)40-14-11-33-9-12-39-13-10-33/h5-8,17,19-20,22,24H,9-16,18H2,1-4H3,(H,30,37)(H,31,36)(H,32,35,38)/b29-17+/t22-,24-/m0/s1
• InChIKey: UPKLTPKKQKEXOP-UOXKDMKZSA-N
• XLogP: 1.61
• TPSA: 141.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.68
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(1E,2S)-1-(2,4-dioxoimidazolidin-1-yl)imino-4-methylpentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-(2-morpholin-4-ylethoxy)benzamide?

The IUPAC name of N-[(2S)-1-[[(1E,2S)-1-(2,4-dioxoimidazolidin-1-yl)imino-4-methylpentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-(2-morpholin-4-ylethoxy)benzamide (CID 44529721) is N-[(2S)-1-[[(1E,2S)-1-(2,4-dioxoimidazolidin-1-yl)imino-4-methylpentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-(2-morpholin-4-ylethoxy)benzamide.

What is the SMILES notation for N-[(2S)-1-[[(1E,2S)-1-(2,4-dioxoimidazolidin-1-yl)imino-4-methylpentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-(2-morpholin-4-ylethoxy)benzamide?

The canonical SMILES for N-[(2S)-1-[[(1E,2S)-1-(2,4-dioxoimidazolidin-1-yl)imino-4-methylpentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-(2-morpholin-4-ylethoxy)benzamide is CC(C)C[C@@H](/C=N/N1CC(=O)NC1=O)NC(=O)[C@H](CC(C)C)NC(=O)c1ccc(OCCN2CCOCC2)cc1.

What is the InChIKey of N-[(2S)-1-[[(1E,2S)-1-(2,4-dioxoimidazolidin-1-yl)imino-4-methylpentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-(2-morpholin-4-ylethoxy)benzamide?

The InChIKey is UPKLTPKKQKEXOP-UOXKDMKZSA-N. The full InChI is InChI=1S/C28H42N6O6/c1-19(2)15-22(17-29-34-18-25(35)32-28(34)38)30-27(37)24(16-20(3)4)31-26(36)21-5-7-23(8-6-21)40-14-11-33-9-12-39-13-10-33/h5-8,17,19-20,22,24H,9-16,18H2,1-4H3,(H,30,37)(H,31,36)(H,32,35,38)/b29-17+/t22-,24-/m0/s1.

What are the key properties of N-[(2S)-1-[[(1E,2S)-1-(2,4-dioxoimidazolidin-1-yl)imino-4-methylpentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-(2-morpholin-4-ylethoxy)benzamide?

N-[(2S)-1-[[(1E,2S)-1-(2,4-dioxoimidazolidin-1-yl)imino-4-methylpentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-(2-morpholin-4-ylethoxy)benzamide has a molecular weight of 558.68 g/mol, XLogP of 1.61, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(1E,2S)-1-(2,4-dioxoimidazolidin-1-yl)imino-4-methylpentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-(2-morpholin-4-ylethoxy)benzamide is sourced from PubChem (CID 44529721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).