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

C29H37N7O6 — CID 167286606

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

(2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(1-methylpyrazole-4-carbonyl)amino]-5-oxohexanediamide (PubChem CID 167286606) has the molecular formula C29H37N7O6 and a molecular weight of 579.66 g/mol. Its IUPAC name is (2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(1-methylpyrazole-4-carbonyl)amino]-5-oxohexanediamide.

Molecular Properties

• Compound Name: (2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(1-methylpyrazole-4-carbonyl)amino]-5-oxohexanediamide
• PubChem CID: 167286606
• Molecular Formula: C29H37N7O6
• Molecular Weight: 579.66 g/mol
• Exact Mass: 579.28
• IUPAC Name: (2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(1-methylpyrazole-4-carbonyl)amino]-5-oxohexanediamide
• SMILES: CNC(=O)C(=O)CC[C@H](NC(=O)c1cnn(C)c1)C(=O)Nc1cccn(CC(=O)NC2C3CC4CC(C3)CC2C4)c1=O
• InChI: InChI=1S/C29H37N7O6/c1-30-28(41)23(37)6-5-21(32-26(39)20-13-31-35(2)14-20)27(40)33-22-4-3-7-36(29(22)42)15-24(38)34-25-18-9-16-8-17(11-18)12-19(25)10-16/h3-4,7,13-14,16-19,21,25H,5-6,8-12,15H2,1-2H3,(H,30,41)(H,32,39)(H,33,40)(H,34,38)/t16?,17?,18?,19?,21-,25?/m0/s1
• InChIKey: XBOHFUITVQGUBR-YTAQNGHSSA-N
• XLogP: 0.36
• TPSA: 173.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.66
LogP ≤ 5	0.36
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 (2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(1-methylpyrazole-4-carbonyl)amino]-5-oxohexanediamide?

The IUPAC name of (2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(1-methylpyrazole-4-carbonyl)amino]-5-oxohexanediamide (CID 167286606) is (2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(1-methylpyrazole-4-carbonyl)amino]-5-oxohexanediamide.

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

The canonical SMILES for (2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(1-methylpyrazole-4-carbonyl)amino]-5-oxohexanediamide is CNC(=O)C(=O)CC[C@H](NC(=O)c1cnn(C)c1)C(=O)Nc1cccn(CC(=O)NC2C3CC4CC(C3)CC2C4)c1=O.

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

The InChIKey is XBOHFUITVQGUBR-YTAQNGHSSA-N. The full InChI is InChI=1S/C29H37N7O6/c1-30-28(41)23(37)6-5-21(32-26(39)20-13-31-35(2)14-20)27(40)33-22-4-3-7-36(29(22)42)15-24(38)34-25-18-9-16-8-17(11-18)12-19(25)10-16/h3-4,7,13-14,16-19,21,25H,5-6,8-12,15H2,1-2H3,(H,30,41)(H,32,39)(H,33,40)(H,34,38)/t16?,17?,18?,19?,21-,25?/m0/s1.

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

(2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(1-methylpyrazole-4-carbonyl)amino]-5-oxohexanediamide has a molecular weight of 579.66 g/mol, XLogP of 0.36, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(1-methylpyrazole-4-carbonyl)amino]-5-oxohexanediamide is sourced from PubChem (CID 167286606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).