(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[[(1R)-2-(2-phenylethyl)-2-azabicyclo[2.2.1]heptan-6-yl]amino]ethyl]-2-(methylamino)propanamide

C26H40N4O2 — CID 171801894

About (2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[[(1R)-2-(2-phenylethyl)-2-azabicyclo[2.2.1]heptan-6-yl]amino]ethyl]-2-(methylamino)propanamide

(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[[(1R)-2-(2-phenylethyl)-2-azabicyclo[2.2.1]heptan-6-yl]amino]ethyl]-2-(methylamino)propanamide (PubChem CID 171801894) has the molecular formula C26H40N4O2 and a molecular weight of 440.63 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[[(1R)-2-(2-phenylethyl)-2-azabicyclo[2.2.1]heptan-6-yl]amino]ethyl]-2-(methylamino)propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[[(1R)-2-(2-phenylethyl)-2-azabicyclo[2.2.1]heptan-6-yl]amino]ethyl]-2-(methylamino)propanamide
• PubChem CID: 171801894
• Molecular Formula: C26H40N4O2
• Molecular Weight: 440.63 g/mol
• Exact Mass: 440.32
• IUPAC Name: (2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[[(1R)-2-(2-phenylethyl)-2-azabicyclo[2.2.1]heptan-6-yl]amino]ethyl]-2-(methylamino)propanamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)NC1CC2C[C@H]1N(CCc1ccccc1)C2)C1CCCCC1
• InChI: InChI=1S/C26H40N4O2/c1-18(27-2)25(31)29-24(21-11-7-4-8-12-21)26(32)28-22-15-20-16-23(22)30(17-20)14-13-19-9-5-3-6-10-19/h3,5-6,9-10,18,20-24,27H,4,7-8,11-17H2,1-2H3,(H,28,32)(H,29,31)/t18-,20?,22?,23+,24-/m0/s1
• InChIKey: NTOKESZEDXCMSA-QTSQILBTSA-N
• XLogP: 2.48
• TPSA: 73.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.63
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[[(1R)-2-(2-phenylethyl)-2-azabicyclo[2.2.1]heptan-6-yl]amino]ethyl]-2-(methylamino)propanamide?

The IUPAC name of (2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[[(1R)-2-(2-phenylethyl)-2-azabicyclo[2.2.1]heptan-6-yl]amino]ethyl]-2-(methylamino)propanamide (CID 171801894) is (2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[[(1R)-2-(2-phenylethyl)-2-azabicyclo[2.2.1]heptan-6-yl]amino]ethyl]-2-(methylamino)propanamide.

What is the SMILES notation for (2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[[(1R)-2-(2-phenylethyl)-2-azabicyclo[2.2.1]heptan-6-yl]amino]ethyl]-2-(methylamino)propanamide?

The canonical SMILES for (2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[[(1R)-2-(2-phenylethyl)-2-azabicyclo[2.2.1]heptan-6-yl]amino]ethyl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)NC1CC2C[C@H]1N(CCc1ccccc1)C2)C1CCCCC1.

What is the InChIKey of (2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[[(1R)-2-(2-phenylethyl)-2-azabicyclo[2.2.1]heptan-6-yl]amino]ethyl]-2-(methylamino)propanamide?

The InChIKey is NTOKESZEDXCMSA-QTSQILBTSA-N. The full InChI is InChI=1S/C26H40N4O2/c1-18(27-2)25(31)29-24(21-11-7-4-8-12-21)26(32)28-22-15-20-16-23(22)30(17-20)14-13-19-9-5-3-6-10-19/h3,5-6,9-10,18,20-24,27H,4,7-8,11-17H2,1-2H3,(H,28,32)(H,29,31)/t18-,20?,22?,23+,24-/m0/s1.

What are the key properties of (2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[[(1R)-2-(2-phenylethyl)-2-azabicyclo[2.2.1]heptan-6-yl]amino]ethyl]-2-(methylamino)propanamide?

(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[[(1R)-2-(2-phenylethyl)-2-azabicyclo[2.2.1]heptan-6-yl]amino]ethyl]-2-(methylamino)propanamide has a molecular weight of 440.63 g/mol, XLogP of 2.48, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[[(1R)-2-(2-phenylethyl)-2-azabicyclo[2.2.1]heptan-6-yl]amino]ethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 171801894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).