(2S)-N-[1-[2-(8-bicyclo[3.2.1]octanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-N'-methyl-5-oxohexanediamide

C28H36N6O7 — CID 166455586

About (2S)-N-[1-[2-(8-bicyclo[3.2.1]octanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-N'-methyl-5-oxohexanediamide

(2S)-N-[1-[2-(8-bicyclo[3.2.1]octanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-N'-methyl-5-oxohexanediamide (PubChem CID 166455586) has the molecular formula C28H36N6O7 and a molecular weight of 568.63 g/mol. Its IUPAC name is (2S)-N-[1-[2-(8-bicyclo[3.2.1]octanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-N'-methyl-5-oxohexanediamide.

Molecular Properties

• Compound Name: (2S)-N-[1-[2-(8-bicyclo[3.2.1]octanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-N'-methyl-5-oxohexanediamide
• PubChem CID: 166455586
• Molecular Formula: C28H36N6O7
• Molecular Weight: 568.63 g/mol
• Exact Mass: 568.26
• IUPAC Name: (2S)-N-[1-[2-(8-bicyclo[3.2.1]octanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-N'-methyl-5-oxohexanediamide
• SMILES: CNC(=O)C(=O)CC[C@H](NC(=O)c1c(C)noc1C)C(=O)Nc1cccn(CC(=O)NC2C3CCCC2CC3)c1=O
• InChI: InChI=1S/C28H36N6O7/c1-15-23(16(2)41-33-15)27(39)30-19(11-12-21(35)26(38)29-3)25(37)31-20-8-5-13-34(28(20)40)14-22(36)32-24-17-6-4-7-18(24)10-9-17/h5,8,13,17-19,24H,4,6-7,9-12,14H2,1-3H3,(H,29,38)(H,30,39)(H,31,37)(H,32,36)/t17?,18?,19-,24?/m0/s1
• InChIKey: RFSOIVWYAGVRDZ-MCLLYFMISA-N
• XLogP: 0.98
• TPSA: 181.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.63
LogP ≤ 5	0.98
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-(8-bicyclo[3.2.1]octanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-N'-methyl-5-oxohexanediamide?

The IUPAC name of (2S)-N-[1-[2-(8-bicyclo[3.2.1]octanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-N'-methyl-5-oxohexanediamide (CID 166455586) is (2S)-N-[1-[2-(8-bicyclo[3.2.1]octanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-N'-methyl-5-oxohexanediamide.

What is the SMILES notation for (2S)-N-[1-[2-(8-bicyclo[3.2.1]octanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-N'-methyl-5-oxohexanediamide?

The canonical SMILES for (2S)-N-[1-[2-(8-bicyclo[3.2.1]octanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-N'-methyl-5-oxohexanediamide is CNC(=O)C(=O)CC[C@H](NC(=O)c1c(C)noc1C)C(=O)Nc1cccn(CC(=O)NC2C3CCCC2CC3)c1=O.

What is the InChIKey of (2S)-N-[1-[2-(8-bicyclo[3.2.1]octanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-N'-methyl-5-oxohexanediamide?

The InChIKey is RFSOIVWYAGVRDZ-MCLLYFMISA-N. The full InChI is InChI=1S/C28H36N6O7/c1-15-23(16(2)41-33-15)27(39)30-19(11-12-21(35)26(38)29-3)25(37)31-20-8-5-13-34(28(20)40)14-22(36)32-24-17-6-4-7-18(24)10-9-17/h5,8,13,17-19,24H,4,6-7,9-12,14H2,1-3H3,(H,29,38)(H,30,39)(H,31,37)(H,32,36)/t17?,18?,19-,24?/m0/s1.

What are the key properties of (2S)-N-[1-[2-(8-bicyclo[3.2.1]octanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-N'-methyl-5-oxohexanediamide?

(2S)-N-[1-[2-(8-bicyclo[3.2.1]octanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-N'-methyl-5-oxohexanediamide has a molecular weight of 568.63 g/mol, XLogP of 0.98, 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-(8-bicyclo[3.2.1]octanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-N'-methyl-5-oxohexanediamide is sourced from PubChem (CID 166455586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).