2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-6-[(1,2,2,6,6-pentamethylpiperidin-4-yl)oxycarbonylamino]hexanoic acid

C27H51N3O4 — CID 22725774

IUPAC2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-6-[(1,2,2,6,6-pentamethylpiperidin-4-yl)oxycarbonylamino]hexanoic acid
SMILESCN1C(C)(C)CC(OC(=O)NCCCCC(C(=O)O)C2CC(C)(C)N(C)C(C)(C)C2)CC1(C)C
InChIInChI=1S/C27H51N3O4/c1-24(2)15-19(16-25(3,4)29(24)9)21(22(31)32)13-11-12-14-28-23(33)34-20-17-26(5,6)30(10)27(7,8)18-20/h19-21H,11-18H2,1-10H3,(H,28,33)(H,31,32)
InChIKeyLZISEJVITQRTAY-UHFFFAOYSA-N
MW481.72 g/mol
LogP5.13
Rot. Bonds8

About 2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-6-[(1,2,2,6,6-pentamethylpiperidin-4-yl)oxycarbonylamino]hexanoic acid

2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-6-[(1,2,2,6,6-pentamethylpiperidin-4-yl)oxycarbonylamino]hexanoic acid (PubChem CID 22725774) has the molecular formula C27H51N3O4 and a molecular weight of 481.72 g/mol. Its IUPAC name is 2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-6-[(1,2,2,6,6-pentamethylpiperidin-4-yl)oxycarbonylamino]hexanoic acid.

Molecular Properties

Compound Name2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-6-[(1,2,2,6,6-pentamethylpiperidin-4-yl)oxycarbonylamino]hexanoic acid
PubChem CID22725774
Molecular FormulaC27H51N3O4
Molecular Weight481.72 g/mol
Exact Mass481.39
IUPAC Name2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-6-[(1,2,2,6,6-pentamethylpiperidin-4-yl)oxycarbonylamino]hexanoic acid
SMILESCN1C(C)(C)CC(OC(=O)NCCCCC(C(=O)O)C2CC(C)(C)N(C)C(C)(C)C2)CC1(C)C
InChIInChI=1S/C27H51N3O4/c1-24(2)15-19(16-25(3,4)29(24)9)21(22(31)32)13-11-12-14-28-23(33)34-20-17-26(5,6)30(10)27(7,8)18-20/h19-21H,11-18H2,1-10H3,(H,28,33)(H,31,32)
InChIKeyLZISEJVITQRTAY-UHFFFAOYSA-N
XLogP5.13
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.72
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-6-[(1,2,2,6,6-pentamethylpiperidin-4-yl)oxycarbonylamino]hexanoic acid?
The IUPAC name of 2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-6-[(1,2,2,6,6-pentamethylpiperidin-4-yl)oxycarbonylamino]hexanoic acid (CID 22725774) is 2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-6-[(1,2,2,6,6-pentamethylpiperidin-4-yl)oxycarbonylamino]hexanoic acid.
What is the SMILES notation for 2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-6-[(1,2,2,6,6-pentamethylpiperidin-4-yl)oxycarbonylamino]hexanoic acid?
The canonical SMILES for 2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-6-[(1,2,2,6,6-pentamethylpiperidin-4-yl)oxycarbonylamino]hexanoic acid is CN1C(C)(C)CC(OC(=O)NCCCCC(C(=O)O)C2CC(C)(C)N(C)C(C)(C)C2)CC1(C)C.
What is the InChIKey of 2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-6-[(1,2,2,6,6-pentamethylpiperidin-4-yl)oxycarbonylamino]hexanoic acid?
The InChIKey is LZISEJVITQRTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H51N3O4/c1-24(2)15-19(16-25(3,4)29(24)9)21(22(31)32)13-11-12-14-28-23(33)34-20-17-26(5,6)30(10)27(7,8)18-20/h19-21H,11-18H2,1-10H3,(H,28,33)(H,31,32).
What are the key properties of 2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-6-[(1,2,2,6,6-pentamethylpiperidin-4-yl)oxycarbonylamino]hexanoic acid?
2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-6-[(1,2,2,6,6-pentamethylpiperidin-4-yl)oxycarbonylamino]hexanoic acid has a molecular weight of 481.72 g/mol, XLogP of 5.13, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-6-[(1,2,2,6,6-pentamethylpiperidin-4-yl)oxycarbonylamino]hexanoic acid is sourced from PubChem (CID 22725774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).