(2S,6R)-1-tert-butyl-2-[2-[(2R,6S)-1-tert-butyl-6-[2-[(2R,6R)-1-tert-butyl-4-(1-tert-butylpiperidin-4-yl)-6-methylpiperazin-2-yl]ethyl]-4-[1-(2,2-dimethylpropyl)piperidin-4-yl]piperazin-2-yl]ethyl]-4-(1-tert-butylpiperidin-4-yl)-6-methylpiperazine

C58H115N9 — CID 146549768

About (2S,6R)-1-tert-butyl-2-[2-[(2R,6S)-1-tert-butyl-6-[2-[(2R,6R)-1-tert-butyl-4-(1-tert-butylpiperidin-4-yl)-6-methylpiperazin-2-yl]ethyl]-4-[1-(2,2-dimethylpropyl)piperidin-4-yl]piperazin-2-yl]ethyl]-4-(1-tert-butylpiperidin-4-yl)-6-methylpiperazine

(2S,6R)-1-tert-butyl-2-[2-[(2R,6S)-1-tert-butyl-6-[2-[(2R,6R)-1-tert-butyl-4-(1-tert-butylpiperidin-4-yl)-6-methylpiperazin-2-yl]ethyl]-4-[1-(2,2-dimethylpropyl)piperidin-4-yl]piperazin-2-yl]ethyl]-4-(1-tert-butylpiperidin-4-yl)-6-methylpiperazine (PubChem CID 146549768) has the molecular formula C58H115N9 and a molecular weight of 938.62 g/mol. Its IUPAC name is (2S,6R)-1-tert-butyl-2-[2-[(2R,6S)-1-tert-butyl-6-[2-[(2R,6R)-1-tert-butyl-4-(1-tert-butylpiperidin-4-yl)-6-methylpiperazin-2-yl]ethyl]-4-[1-(2,2-dimethylpropyl)piperidin-4-yl]piperazin-2-yl]ethyl]-4-(1-tert-butylpiperidin-4-yl)-6-methylpiperazine.

Molecular Properties

• Compound Name: (2S,6R)-1-tert-butyl-2-[2-[(2R,6S)-1-tert-butyl-6-[2-[(2R,6R)-1-tert-butyl-4-(1-tert-butylpiperidin-4-yl)-6-methylpiperazin-2-yl]ethyl]-4-[1-(2,2-dimethylpropyl)piperidin-4-yl]piperazin-2-yl]ethyl]-4-(1-tert-butylpiperidin-4-yl)-6-methylpiperazine
• PubChem CID: 146549768
• Molecular Formula: C58H115N9
• Molecular Weight: 938.62 g/mol
• Exact Mass: 937.93
• IUPAC Name: (2S,6R)-1-tert-butyl-2-[2-[(2R,6S)-1-tert-butyl-6-[2-[(2R,6R)-1-tert-butyl-4-(1-tert-butylpiperidin-4-yl)-6-methylpiperazin-2-yl]ethyl]-4-[1-(2,2-dimethylpropyl)piperidin-4-yl]piperazin-2-yl]ethyl]-4-(1-tert-butylpiperidin-4-yl)-6-methylpiperazine
• SMILES: C[C@@H]1CN(C2CCN(C(C)(C)C)CC2)C[C@@H](CC[C@H]2CN(C3CCN(CC(C)(C)C)CC3)C[C@@H](CC[C@H]3CN(C4CCN(C(C)(C)C)CC4)C[C@@H](C)N3C(C)(C)C)N2C(C)(C)C)N1C(C)(C)C
• InChI: InChI=1S/C58H115N9/c1-44-37-60(47-27-33-63(34-28-47)54(6,7)8)39-49(65(44)56(12,13)14)21-23-51-41-62(46-25-31-59(32-26-46)43-53(3,4)5)42-52(67(51)58(18,19)20)24-22-50-40-61(38-45(2)66(50)57(15,16)17)48-29-35-64(36-30-48)55(9,10)11/h44-52H,21-43H2,1-20H3/t44-,45-,49-,50+,51+,52-/m1/s1
• InChIKey: WEBBZYIXUPZPRL-MDNFMSOKSA-N
• XLogP: 10.08
• TPSA: 29.16 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	938.62
LogP ≤ 5	10.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-1-tert-butyl-2-[2-[(2R,6S)-1-tert-butyl-6-[2-[(2R,6R)-1-tert-butyl-4-(1-tert-butylpiperidin-4-yl)-6-methylpiperazin-2-yl]ethyl]-4-[1-(2,2-dimethylpropyl)piperidin-4-yl]piperazin-2-yl]ethyl]-4-(1-tert-butylpiperidin-4-yl)-6-methylpiperazine?

The IUPAC name of (2S,6R)-1-tert-butyl-2-[2-[(2R,6S)-1-tert-butyl-6-[2-[(2R,6R)-1-tert-butyl-4-(1-tert-butylpiperidin-4-yl)-6-methylpiperazin-2-yl]ethyl]-4-[1-(2,2-dimethylpropyl)piperidin-4-yl]piperazin-2-yl]ethyl]-4-(1-tert-butylpiperidin-4-yl)-6-methylpiperazine (CID 146549768) is (2S,6R)-1-tert-butyl-2-[2-[(2R,6S)-1-tert-butyl-6-[2-[(2R,6R)-1-tert-butyl-4-(1-tert-butylpiperidin-4-yl)-6-methylpiperazin-2-yl]ethyl]-4-[1-(2,2-dimethylpropyl)piperidin-4-yl]piperazin-2-yl]ethyl]-4-(1-tert-butylpiperidin-4-yl)-6-methylpiperazine.

What is the SMILES notation for (2S,6R)-1-tert-butyl-2-[2-[(2R,6S)-1-tert-butyl-6-[2-[(2R,6R)-1-tert-butyl-4-(1-tert-butylpiperidin-4-yl)-6-methylpiperazin-2-yl]ethyl]-4-[1-(2,2-dimethylpropyl)piperidin-4-yl]piperazin-2-yl]ethyl]-4-(1-tert-butylpiperidin-4-yl)-6-methylpiperazine?

The canonical SMILES for (2S,6R)-1-tert-butyl-2-[2-[(2R,6S)-1-tert-butyl-6-[2-[(2R,6R)-1-tert-butyl-4-(1-tert-butylpiperidin-4-yl)-6-methylpiperazin-2-yl]ethyl]-4-[1-(2,2-dimethylpropyl)piperidin-4-yl]piperazin-2-yl]ethyl]-4-(1-tert-butylpiperidin-4-yl)-6-methylpiperazine is C[C@@H]1CN(C2CCN(C(C)(C)C)CC2)C[C@@H](CC[C@H]2CN(C3CCN(CC(C)(C)C)CC3)C[C@@H](CC[C@H]3CN(C4CCN(C(C)(C)C)CC4)C[C@@H](C)N3C(C)(C)C)N2C(C)(C)C)N1C(C)(C)C.

What is the InChIKey of (2S,6R)-1-tert-butyl-2-[2-[(2R,6S)-1-tert-butyl-6-[2-[(2R,6R)-1-tert-butyl-4-(1-tert-butylpiperidin-4-yl)-6-methylpiperazin-2-yl]ethyl]-4-[1-(2,2-dimethylpropyl)piperidin-4-yl]piperazin-2-yl]ethyl]-4-(1-tert-butylpiperidin-4-yl)-6-methylpiperazine?

The InChIKey is WEBBZYIXUPZPRL-MDNFMSOKSA-N. The full InChI is InChI=1S/C58H115N9/c1-44-37-60(47-27-33-63(34-28-47)54(6,7)8)39-49(65(44)56(12,13)14)21-23-51-41-62(46-25-31-59(32-26-46)43-53(3,4)5)42-52(67(51)58(18,19)20)24-22-50-40-61(38-45(2)66(50)57(15,16)17)48-29-35-64(36-30-48)55(9,10)11/h44-52H,21-43H2,1-20H3/t44-,45-,49-,50+,51+,52-/m1/s1.

What are the key properties of (2S,6R)-1-tert-butyl-2-[2-[(2R,6S)-1-tert-butyl-6-[2-[(2R,6R)-1-tert-butyl-4-(1-tert-butylpiperidin-4-yl)-6-methylpiperazin-2-yl]ethyl]-4-[1-(2,2-dimethylpropyl)piperidin-4-yl]piperazin-2-yl]ethyl]-4-(1-tert-butylpiperidin-4-yl)-6-methylpiperazine?

(2S,6R)-1-tert-butyl-2-[2-[(2R,6S)-1-tert-butyl-6-[2-[(2R,6R)-1-tert-butyl-4-(1-tert-butylpiperidin-4-yl)-6-methylpiperazin-2-yl]ethyl]-4-[1-(2,2-dimethylpropyl)piperidin-4-yl]piperazin-2-yl]ethyl]-4-(1-tert-butylpiperidin-4-yl)-6-methylpiperazine has a molecular weight of 938.62 g/mol, XLogP of 10.08, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,6R)-1-tert-butyl-2-[2-[(2R,6S)-1-tert-butyl-6-[2-[(2R,6R)-1-tert-butyl-4-(1-tert-butylpiperidin-4-yl)-6-methylpiperazin-2-yl]ethyl]-4-[1-(2,2-dimethylpropyl)piperidin-4-yl]piperazin-2-yl]ethyl]-4-(1-tert-butylpiperidin-4-yl)-6-methylpiperazine is sourced from PubChem (CID 146549768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).