[(1R)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium

C23H40N4O2+2 — CID 8834460

About [(1R)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium

[(1R)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium (PubChem CID 8834460) has the molecular formula C23H40N4O2+2 and a molecular weight of 404.60 g/mol. Its IUPAC name is [(1R)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium.

Molecular Properties

• Compound Name: [(1R)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium
• PubChem CID: 8834460
• Molecular Formula: C23H40N4O2+2
• Molecular Weight: 404.60 g/mol
• Exact Mass: 404.31
• IUPAC Name: [(1R)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium
• SMILES: CC[C@@H](C)c1ccc([C@H]([NH2+]CC(=O)N2CC[NH+](CC(=O)NC)CC2)C(C)C)cc1
• InChI: InChI=1S/C23H38N4O2/c1-6-18(4)19-7-9-20(10-8-19)23(17(2)3)25-15-22(29)27-13-11-26(12-14-27)16-21(28)24-5/h7-10,17-18,23,25H,6,11-16H2,1-5H3,(H,24,28)/p+2/t18-,23-/m1/s1
• InChIKey: NWPKTBSIVWZDTI-WZONZLPQSA-P
• XLogP: -0.07
• TPSA: 70.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.60
LogP ≤ 5	-0.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium?

The IUPAC name of [(1R)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium (CID 8834460) is [(1R)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium.

What is the SMILES notation for [(1R)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium?

The canonical SMILES for [(1R)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium is CC[C@@H](C)c1ccc([C@H]([NH2+]CC(=O)N2CC[NH+](CC(=O)NC)CC2)C(C)C)cc1.

What is the InChIKey of [(1R)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium?

The InChIKey is NWPKTBSIVWZDTI-WZONZLPQSA-P. The full InChI is InChI=1S/C23H38N4O2/c1-6-18(4)19-7-9-20(10-8-19)23(17(2)3)25-15-22(29)27-13-11-26(12-14-27)16-21(28)24-5/h7-10,17-18,23,25H,6,11-16H2,1-5H3,(H,24,28)/p+2/t18-,23-/m1/s1.

What are the key properties of [(1R)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium?

[(1R)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium has a molecular weight of 404.60 g/mol, XLogP of -0.07, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium is sourced from PubChem (CID 8834460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).