tert-butyl (3R,5S)-3-[hydroxy(pyridin-2-yl)methyl]-5-[[1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylate

C33H47N5O5 — CID 58355751

IUPACtert-butyl (3R,5S)-3-[hydroxy(pyridin-2-yl)methyl]-5-[[1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylate
SMILESCOCCCCn1c(C(=O)N(CC(C)C)[C@H]2C[C@@H](C(O)c3ccccn3)CN(C(=O)OC(C)(C)C)C2)nc2ccccc21
InChIInChI=1S/C33H47N5O5/c1-23(2)20-38(31(40)30-35-26-13-7-8-15-28(26)37(30)17-11-12-18-42-6)25-19-24(29(39)27-14-9-10-16-34-27)21-36(22-25)32(41)43-33(3,4)5/h7-10,13-16,23-25,29,39H,11-12,17-22H2,1-6H3/t24-,25+,29?/m1/s1
InChIKeyNQRAHTSSTPDUHI-SYXMPNKISA-N
MW593.77 g/mol
LogP5.32
Rot. Bonds11

About tert-butyl (3R,5S)-3-[hydroxy(pyridin-2-yl)methyl]-5-[[1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylate

tert-butyl (3R,5S)-3-[hydroxy(pyridin-2-yl)methyl]-5-[[1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylate (PubChem CID 58355751) has the molecular formula C33H47N5O5 and a molecular weight of 593.77 g/mol. Its IUPAC name is tert-butyl (3R,5S)-3-[hydroxy(pyridin-2-yl)methyl]-5-[[1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,5S)-3-[hydroxy(pyridin-2-yl)methyl]-5-[[1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylate
PubChem CID58355751
Molecular FormulaC33H47N5O5
Molecular Weight593.77 g/mol
Exact Mass593.36
IUPAC Nametert-butyl (3R,5S)-3-[hydroxy(pyridin-2-yl)methyl]-5-[[1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylate
SMILESCOCCCCn1c(C(=O)N(CC(C)C)[C@H]2C[C@@H](C(O)c3ccccn3)CN(C(=O)OC(C)(C)C)C2)nc2ccccc21
InChIInChI=1S/C33H47N5O5/c1-23(2)20-38(31(40)30-35-26-13-7-8-15-28(26)37(30)17-11-12-18-42-6)25-19-24(29(39)27-14-9-10-16-34-27)21-36(22-25)32(41)43-33(3,4)5/h7-10,13-16,23-25,29,39H,11-12,17-22H2,1-6H3/t24-,25+,29?/m1/s1
InChIKeyNQRAHTSSTPDUHI-SYXMPNKISA-N
XLogP5.32
TPSA110.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.77
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 tert-butyl (3R,5S)-3-[hydroxy(pyridin-2-yl)methyl]-5-[[1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,5S)-3-[hydroxy(pyridin-2-yl)methyl]-5-[[1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylate (CID 58355751) is tert-butyl (3R,5S)-3-[hydroxy(pyridin-2-yl)methyl]-5-[[1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,5S)-3-[hydroxy(pyridin-2-yl)methyl]-5-[[1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,5S)-3-[hydroxy(pyridin-2-yl)methyl]-5-[[1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylate is COCCCCn1c(C(=O)N(CC(C)C)[C@H]2C[C@@H](C(O)c3ccccn3)CN(C(=O)OC(C)(C)C)C2)nc2ccccc21.
What is the InChIKey of tert-butyl (3R,5S)-3-[hydroxy(pyridin-2-yl)methyl]-5-[[1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylate?
The InChIKey is NQRAHTSSTPDUHI-SYXMPNKISA-N. The full InChI is InChI=1S/C33H47N5O5/c1-23(2)20-38(31(40)30-35-26-13-7-8-15-28(26)37(30)17-11-12-18-42-6)25-19-24(29(39)27-14-9-10-16-34-27)21-36(22-25)32(41)43-33(3,4)5/h7-10,13-16,23-25,29,39H,11-12,17-22H2,1-6H3/t24-,25+,29?/m1/s1.
What are the key properties of tert-butyl (3R,5S)-3-[hydroxy(pyridin-2-yl)methyl]-5-[[1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylate?
tert-butyl (3R,5S)-3-[hydroxy(pyridin-2-yl)methyl]-5-[[1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylate has a molecular weight of 593.77 g/mol, XLogP of 5.32, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,5S)-3-[hydroxy(pyridin-2-yl)methyl]-5-[[1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 58355751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).