trans-methyl (1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[[5-[3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]cyclobutyl]-1,2,4-oxadiazol-3-yl]amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate

C31H44BN7O6 — CID 155668026

IUPACtrans-methyl (1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[[5-[3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]cyclobutyl]-1,2,4-oxadiazol-3-yl]amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1CCC[C@H](Oc2ccc(-c3nnn(C)c3CNc3noc(C4CC(CB5OC(C)(C)C(C)(C)O5)C4)n3)nc2C)C1
InChIInChI=1S/C31H44BN7O6/c1-18-25(42-22-10-8-9-20(15-22)28(40)41-7)12-11-23(34-18)26-24(39(6)38-36-26)17-33-29-35-27(43-37-29)21-13-19(14-21)16-32-44-30(2,3)31(4,5)45-32/h11-12,19-22H,8-10,13-17H2,1-7H3,(H,33,37)/t19?,20-,21?,22-/m0/s1
InChIKeyVWAYQBOWZICOJV-XLCOUGHXSA-N
MW621.55 g/mol
LogP4.88
Rot. Bonds10

About trans-methyl (1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[[5-[3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]cyclobutyl]-1,2,4-oxadiazol-3-yl]amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate

trans-methyl (1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[[5-[3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]cyclobutyl]-1,2,4-oxadiazol-3-yl]amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate (PubChem CID 155668026) has the molecular formula C31H44BN7O6 and a molecular weight of 621.55 g/mol. Its IUPAC name is trans-methyl (1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[[5-[3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]cyclobutyl]-1,2,4-oxadiazol-3-yl]amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[[5-[3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]cyclobutyl]-1,2,4-oxadiazol-3-yl]amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate
PubChem CID155668026
Molecular FormulaC31H44BN7O6
Molecular Weight621.55 g/mol
Exact Mass621.34
IUPAC Nametrans-methyl (1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[[5-[3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]cyclobutyl]-1,2,4-oxadiazol-3-yl]amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1CCC[C@H](Oc2ccc(-c3nnn(C)c3CNc3noc(C4CC(CB5OC(C)(C)C(C)(C)O5)C4)n3)nc2C)C1
InChIInChI=1S/C31H44BN7O6/c1-18-25(42-22-10-8-9-20(15-22)28(40)41-7)12-11-23(34-18)26-24(39(6)38-36-26)17-33-29-35-27(43-37-29)21-13-19(14-21)16-32-44-30(2,3)31(4,5)45-32/h11-12,19-22H,8-10,13-17H2,1-7H3,(H,33,37)/t19?,20-,21?,22-/m0/s1
InChIKeyVWAYQBOWZICOJV-XLCOUGHXSA-N
XLogP4.88
TPSA148.54 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.55
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze trans-methyl (1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[[5-[3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]cyclobutyl]-1,2,4-oxadiazol-3-yl]amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-methyl (1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[[5-[3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]cyclobutyl]-1,2,4-oxadiazol-3-yl]amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate?
The IUPAC name of trans-methyl (1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[[5-[3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]cyclobutyl]-1,2,4-oxadiazol-3-yl]amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate (CID 155668026) is trans-methyl (1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[[5-[3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]cyclobutyl]-1,2,4-oxadiazol-3-yl]amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate.
What is the SMILES notation for trans-methyl (1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[[5-[3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]cyclobutyl]-1,2,4-oxadiazol-3-yl]amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate?
The canonical SMILES for trans-methyl (1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[[5-[3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]cyclobutyl]-1,2,4-oxadiazol-3-yl]amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate is COC(=O)[C@H]1CCC[C@H](Oc2ccc(-c3nnn(C)c3CNc3noc(C4CC(CB5OC(C)(C)C(C)(C)O5)C4)n3)nc2C)C1.
What is the InChIKey of trans-methyl (1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[[5-[3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]cyclobutyl]-1,2,4-oxadiazol-3-yl]amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate?
The InChIKey is VWAYQBOWZICOJV-XLCOUGHXSA-N. The full InChI is InChI=1S/C31H44BN7O6/c1-18-25(42-22-10-8-9-20(15-22)28(40)41-7)12-11-23(34-18)26-24(39(6)38-36-26)17-33-29-35-27(43-37-29)21-13-19(14-21)16-32-44-30(2,3)31(4,5)45-32/h11-12,19-22H,8-10,13-17H2,1-7H3,(H,33,37)/t19?,20-,21?,22-/m0/s1.
What are the key properties of trans-methyl (1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[[5-[3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]cyclobutyl]-1,2,4-oxadiazol-3-yl]amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate?
trans-methyl (1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[[5-[3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]cyclobutyl]-1,2,4-oxadiazol-3-yl]amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate has a molecular weight of 621.55 g/mol, XLogP of 4.88, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[[5-[3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]cyclobutyl]-1,2,4-oxadiazol-3-yl]amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 155668026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).