(2R)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1,4-diium-1-yl]-N-(4-propan-2-ylphenyl)propanamide

C21H36N4O2+2 — CID 8774085

About (2R)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1,4-diium-1-yl]-N-(4-propan-2-ylphenyl)propanamide

(2R)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1,4-diium-1-yl]-N-(4-propan-2-ylphenyl)propanamide (PubChem CID 8774085) has the molecular formula C21H36N4O2+2 and a molecular weight of 376.55 g/mol. Its IUPAC name is (2R)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1,4-diium-1-yl]-N-(4-propan-2-ylphenyl)propanamide.

Molecular Properties

• Compound Name: (2R)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1,4-diium-1-yl]-N-(4-propan-2-ylphenyl)propanamide
• PubChem CID: 8774085
• Molecular Formula: C21H36N4O2+2
• Molecular Weight: 376.55 g/mol
• Exact Mass: 376.28
• IUPAC Name: (2R)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1,4-diium-1-yl]-N-(4-propan-2-ylphenyl)propanamide
• SMILES: CC(C)NC(=O)C[NH+]1CC[NH+]([C@H](C)C(=O)Nc2ccc(C(C)C)cc2)CC1
• InChI: InChI=1S/C21H34N4O2/c1-15(2)18-6-8-19(9-7-18)23-21(27)17(5)25-12-10-24(11-13-25)14-20(26)22-16(3)4/h6-9,15-17H,10-14H2,1-5H3,(H,22,26)(H,23,27)/p+2/t17-/m1/s1
• InChIKey: MNCWPDVTEVYKLR-QGZVFWFLSA-P
• XLogP: -0.56
• TPSA: 67.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	376.55
LogP ≤ 5	-0.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1,4-diium-1-yl]-N-(4-propan-2-ylphenyl)propanamide?

The IUPAC name of (2R)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1,4-diium-1-yl]-N-(4-propan-2-ylphenyl)propanamide (CID 8774085) is (2R)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1,4-diium-1-yl]-N-(4-propan-2-ylphenyl)propanamide.

What is the SMILES notation for (2R)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1,4-diium-1-yl]-N-(4-propan-2-ylphenyl)propanamide?

The canonical SMILES for (2R)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1,4-diium-1-yl]-N-(4-propan-2-ylphenyl)propanamide is CC(C)NC(=O)C[NH+]1CC[NH+]([C@H](C)C(=O)Nc2ccc(C(C)C)cc2)CC1.

What is the InChIKey of (2R)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1,4-diium-1-yl]-N-(4-propan-2-ylphenyl)propanamide?

The InChIKey is MNCWPDVTEVYKLR-QGZVFWFLSA-P. The full InChI is InChI=1S/C21H34N4O2/c1-15(2)18-6-8-19(9-7-18)23-21(27)17(5)25-12-10-24(11-13-25)14-20(26)22-16(3)4/h6-9,15-17H,10-14H2,1-5H3,(H,22,26)(H,23,27)/p+2/t17-/m1/s1.

What are the key properties of (2R)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1,4-diium-1-yl]-N-(4-propan-2-ylphenyl)propanamide?

(2R)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1,4-diium-1-yl]-N-(4-propan-2-ylphenyl)propanamide has a molecular weight of 376.55 g/mol, XLogP of -0.56, 7 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1,4-diium-1-yl]-N-(4-propan-2-ylphenyl)propanamide is sourced from PubChem (CID 8774085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).