(2S)-N-[1-[2-(1-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-ethyl-2-(1H-imidazole-5-carbonylamino)-5-oxohexanediamide

C29H37N7O6 — CID 167291432

About (2S)-N-[1-[2-(1-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-ethyl-2-(1H-imidazole-5-carbonylamino)-5-oxohexanediamide

(2S)-N-[1-[2-(1-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-ethyl-2-(1H-imidazole-5-carbonylamino)-5-oxohexanediamide (PubChem CID 167291432) has the molecular formula C29H37N7O6 and a molecular weight of 579.66 g/mol. Its IUPAC name is (2S)-N-[1-[2-(1-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-ethyl-2-(1H-imidazole-5-carbonylamino)-5-oxohexanediamide.

Molecular Properties

• Compound Name: (2S)-N-[1-[2-(1-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-ethyl-2-(1H-imidazole-5-carbonylamino)-5-oxohexanediamide
• PubChem CID: 167291432
• Molecular Formula: C29H37N7O6
• Molecular Weight: 579.66 g/mol
• Exact Mass: 579.28
• IUPAC Name: (2S)-N-[1-[2-(1-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-ethyl-2-(1H-imidazole-5-carbonylamino)-5-oxohexanediamide
• SMILES: CCNC(=O)C(=O)CC[C@H](NC(=O)c1cnc[nH]1)C(=O)Nc1cccn(CC(=O)NC23CC4CC(CC(C4)C2)C3)c1=O
• InChI: InChI=1S/C29H37N7O6/c1-2-31-27(41)23(37)6-5-20(33-26(40)22-14-30-16-32-22)25(39)34-21-4-3-7-36(28(21)42)15-24(38)35-29-11-17-8-18(12-29)10-19(9-17)13-29/h3-4,7,14,16-20H,2,5-6,8-13,15H2,1H3,(H,30,32)(H,31,41)(H,33,40)(H,34,39)(H,35,38)/t17?,18?,19?,20-,29?/m0/s1
• InChIKey: CYUREORTIMJHCD-YKCHDBQYSA-N
• XLogP: 0.88
• TPSA: 184.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.66
LogP ≤ 5	0.88
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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-(1-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-ethyl-2-(1H-imidazole-5-carbonylamino)-5-oxohexanediamide?

The IUPAC name of (2S)-N-[1-[2-(1-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-ethyl-2-(1H-imidazole-5-carbonylamino)-5-oxohexanediamide (CID 167291432) is (2S)-N-[1-[2-(1-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-ethyl-2-(1H-imidazole-5-carbonylamino)-5-oxohexanediamide.

What is the SMILES notation for (2S)-N-[1-[2-(1-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-ethyl-2-(1H-imidazole-5-carbonylamino)-5-oxohexanediamide?

The canonical SMILES for (2S)-N-[1-[2-(1-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-ethyl-2-(1H-imidazole-5-carbonylamino)-5-oxohexanediamide is CCNC(=O)C(=O)CC[C@H](NC(=O)c1cnc[nH]1)C(=O)Nc1cccn(CC(=O)NC23CC4CC(CC(C4)C2)C3)c1=O.

What is the InChIKey of (2S)-N-[1-[2-(1-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-ethyl-2-(1H-imidazole-5-carbonylamino)-5-oxohexanediamide?

The InChIKey is CYUREORTIMJHCD-YKCHDBQYSA-N. The full InChI is InChI=1S/C29H37N7O6/c1-2-31-27(41)23(37)6-5-20(33-26(40)22-14-30-16-32-22)25(39)34-21-4-3-7-36(28(21)42)15-24(38)35-29-11-17-8-18(12-29)10-19(9-17)13-29/h3-4,7,14,16-20H,2,5-6,8-13,15H2,1H3,(H,30,32)(H,31,41)(H,33,40)(H,34,39)(H,35,38)/t17?,18?,19?,20-,29?/m0/s1.

What are the key properties of (2S)-N-[1-[2-(1-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-ethyl-2-(1H-imidazole-5-carbonylamino)-5-oxohexanediamide?

(2S)-N-[1-[2-(1-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-ethyl-2-(1H-imidazole-5-carbonylamino)-5-oxohexanediamide has a molecular weight of 579.66 g/mol, XLogP of 0.88, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[1-[2-(1-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-ethyl-2-(1H-imidazole-5-carbonylamino)-5-oxohexanediamide is sourced from PubChem (CID 167291432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).