N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-[(2-bromo-4-methyl-1,3-thiazole-5-carbonyl)amino]-N'-methyl-5-oxohexanediamide

C29H35BrN6O6S — CID 167286054

About N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-[(2-bromo-4-methyl-1,3-thiazole-5-carbonyl)amino]-N'-methyl-5-oxohexanediamide

N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-[(2-bromo-4-methyl-1,3-thiazole-5-carbonyl)amino]-N'-methyl-5-oxohexanediamide (PubChem CID 167286054) has the molecular formula C29H35BrN6O6S and a molecular weight of 675.61 g/mol. Its IUPAC name is N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-[(2-bromo-4-methyl-1,3-thiazole-5-carbonyl)amino]-N'-methyl-5-oxohexanediamide.

Molecular Properties

• Compound Name: N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-[(2-bromo-4-methyl-1,3-thiazole-5-carbonyl)amino]-N'-methyl-5-oxohexanediamide
• PubChem CID: 167286054
• Molecular Formula: C29H35BrN6O6S
• Molecular Weight: 675.61 g/mol
• Exact Mass: 674.15
• IUPAC Name: N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-[(2-bromo-4-methyl-1,3-thiazole-5-carbonyl)amino]-N'-methyl-5-oxohexanediamide
• SMILES: CNC(=O)C(=O)CCC(NC(=O)c1sc(Br)nc1C)C(=O)Nc1cccn(CC(=O)NC2C3CC4CC(C3)CC2C4)c1=O
• InChI: InChI=1S/C29H35BrN6O6S/c1-14-24(43-29(30)32-14)27(41)33-19(5-6-21(37)26(40)31-2)25(39)34-20-4-3-7-36(28(20)42)13-22(38)35-23-17-9-15-8-16(11-17)12-18(23)10-15/h3-4,7,15-19,23H,5-6,8-13H2,1-2H3,(H,31,40)(H,33,41)(H,34,39)(H,35,38)
• InChIKey: ZMFXQYHFTHUKDE-UHFFFAOYSA-N
• XLogP: 2.15
• TPSA: 168.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	675.61
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-[(2-bromo-4-methyl-1,3-thiazole-5-carbonyl)amino]-N'-methyl-5-oxohexanediamide?

The IUPAC name of N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-[(2-bromo-4-methyl-1,3-thiazole-5-carbonyl)amino]-N'-methyl-5-oxohexanediamide (CID 167286054) is N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-[(2-bromo-4-methyl-1,3-thiazole-5-carbonyl)amino]-N'-methyl-5-oxohexanediamide.

What is the SMILES notation for N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-[(2-bromo-4-methyl-1,3-thiazole-5-carbonyl)amino]-N'-methyl-5-oxohexanediamide?

The canonical SMILES for N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-[(2-bromo-4-methyl-1,3-thiazole-5-carbonyl)amino]-N'-methyl-5-oxohexanediamide is CNC(=O)C(=O)CCC(NC(=O)c1sc(Br)nc1C)C(=O)Nc1cccn(CC(=O)NC2C3CC4CC(C3)CC2C4)c1=O.

What is the InChIKey of N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-[(2-bromo-4-methyl-1,3-thiazole-5-carbonyl)amino]-N'-methyl-5-oxohexanediamide?

The InChIKey is ZMFXQYHFTHUKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35BrN6O6S/c1-14-24(43-29(30)32-14)27(41)33-19(5-6-21(37)26(40)31-2)25(39)34-20-4-3-7-36(28(20)42)13-22(38)35-23-17-9-15-8-16(11-17)12-18(23)10-15/h3-4,7,15-19,23H,5-6,8-13H2,1-2H3,(H,31,40)(H,33,41)(H,34,39)(H,35,38).

What are the key properties of N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-[(2-bromo-4-methyl-1,3-thiazole-5-carbonyl)amino]-N'-methyl-5-oxohexanediamide?

N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-[(2-bromo-4-methyl-1,3-thiazole-5-carbonyl)amino]-N'-methyl-5-oxohexanediamide has a molecular weight of 675.61 g/mol, XLogP of 2.15, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-[(2-bromo-4-methyl-1,3-thiazole-5-carbonyl)amino]-N'-methyl-5-oxohexanediamide is sourced from PubChem (CID 167286054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).