tert-butyl-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butan-2-yl]carbamic acid

C37H53BN4O6 — CID 66786579

IUPACtert-butyl-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butan-2-yl]carbamic acid
SMILESCOCCCn1c([C@@H]2CCCN(C(=O)C[C@@H](Cc3ccc(B4OC(C)(C)C(C)(C)O4)cc3)N(C(=O)O)C(C)(C)C)C2)nc2ccccc21
InChIInChI=1S/C37H53BN4O6/c1-35(2,3)42(34(44)45)29(23-26-16-18-28(19-17-26)38-47-36(4,5)37(6,7)48-38)24-32(43)40-20-11-13-27(25-40)33-39-30-14-9-10-15-31(30)41(33)21-12-22-46-8/h9-10,14-19,27,29H,11-13,20-25H2,1-8H3,(H,44,45)/t27-,29-/m1/s1
InChIKeyYTGAWVYNYRYABO-XRKRLSELSA-N
MW660.67 g/mol
LogP5.86
Rot. Bonds11

About tert-butyl-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butan-2-yl]carbamic acid

tert-butyl-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butan-2-yl]carbamic acid (PubChem CID 66786579) has the molecular formula C37H53BN4O6 and a molecular weight of 660.67 g/mol. Its IUPAC name is tert-butyl-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butan-2-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butan-2-yl]carbamic acid
PubChem CID66786579
Molecular FormulaC37H53BN4O6
Molecular Weight660.67 g/mol
Exact Mass660.41
IUPAC Nametert-butyl-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butan-2-yl]carbamic acid
SMILESCOCCCn1c([C@@H]2CCCN(C(=O)C[C@@H](Cc3ccc(B4OC(C)(C)C(C)(C)O4)cc3)N(C(=O)O)C(C)(C)C)C2)nc2ccccc21
InChIInChI=1S/C37H53BN4O6/c1-35(2,3)42(34(44)45)29(23-26-16-18-28(19-17-26)38-47-36(4,5)37(6,7)48-38)24-32(43)40-20-11-13-27(25-40)33-39-30-14-9-10-15-31(30)41(33)21-12-22-46-8/h9-10,14-19,27,29H,11-13,20-25H2,1-8H3,(H,44,45)/t27-,29-/m1/s1
InChIKeyYTGAWVYNYRYABO-XRKRLSELSA-N
XLogP5.86
TPSA106.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.67
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-[(2R)-1-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid
CID 66784441
tert-butyl-[(2R)-4-[(3R)-3-[6-methoxy-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-1-naphthalen-2-yl-4-oxobutan-2-yl]carbamic acid
CID 66784450
3-amino-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-(4-phenylphenyl)butan-1-one
CID 66784449
(3R)-3-amino-4-[4-(4-aminophenyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one
CID 66784798
(3R)-3-amino-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-[4-(4-methylphenyl)phenyl]butan-1-one
CID 66791573
(3R)-3-amino-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-phenylpropan-1-one
CID 56933122
3,4-diamino-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one
CID 66786110
tert-butyl N-[1-(4-chlorophenyl)-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate
CID 77191030
(3R)-4-[4-(2-methoxyphenyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one
CID 66791866
(3R)-3-amino-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-pyridin-3-ylbutan-1-one
CID 66785129
2-hydroxy-N-[4-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]phenyl]acetamide
CID 66791636
3-amino-4-(3,4-difluorophenyl)-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one
CID 66784478

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butan-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butan-2-yl]carbamic acid (CID 66786579) is tert-butyl-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butan-2-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butan-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butan-2-yl]carbamic acid is COCCCn1c([C@@H]2CCCN(C(=O)C[C@@H](Cc3ccc(B4OC(C)(C)C(C)(C)O4)cc3)N(C(=O)O)C(C)(C)C)C2)nc2ccccc21.
What is the InChIKey of tert-butyl-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butan-2-yl]carbamic acid?
The InChIKey is YTGAWVYNYRYABO-XRKRLSELSA-N. The full InChI is InChI=1S/C37H53BN4O6/c1-35(2,3)42(34(44)45)29(23-26-16-18-28(19-17-26)38-47-36(4,5)37(6,7)48-38)24-32(43)40-20-11-13-27(25-40)33-39-30-14-9-10-15-31(30)41(33)21-12-22-46-8/h9-10,14-19,27,29H,11-13,20-25H2,1-8H3,(H,44,45)/t27-,29-/m1/s1.
What are the key properties of tert-butyl-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butan-2-yl]carbamic acid?
tert-butyl-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butan-2-yl]carbamic acid has a molecular weight of 660.67 g/mol, XLogP of 5.86, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butan-2-yl]carbamic acid is sourced from PubChem (CID 66786579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).