3-[(2R,3R)-3-[[1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]oxiran-2-yl]piperidine-1-carboxylic acid

C25H36N4O5 — CID 87589418

IUPAC3-[(2R,3R)-3-[[1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]oxiran-2-yl]piperidine-1-carboxylic acid
SMILESCOCCCCn1c(C(=O)N(CC(C)C)[C@@H]2O[C@@H]2C2CCCN(C(=O)O)C2)nc2ccccc21
InChIInChI=1S/C25H36N4O5/c1-17(2)15-29(24-21(34-24)18-9-8-12-27(16-18)25(31)32)23(30)22-26-19-10-4-5-11-20(19)28(22)13-6-7-14-33-3/h4-5,10-11,17-18,21,24H,6-9,12-16H2,1-3H3,(H,31,32)/t18?,21-,24-/m1/s1
InChIKeyYNMBAMMTENFQEK-QMFJJHEJSA-N
MW472.59 g/mol
LogP3.68
Rot. Bonds10

About 3-[(2R,3R)-3-[[1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]oxiran-2-yl]piperidine-1-carboxylic acid

3-[(2R,3R)-3-[[1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]oxiran-2-yl]piperidine-1-carboxylic acid (PubChem CID 87589418) has the molecular formula C25H36N4O5 and a molecular weight of 472.59 g/mol. Its IUPAC name is 3-[(2R,3R)-3-[[1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]oxiran-2-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[(2R,3R)-3-[[1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]oxiran-2-yl]piperidine-1-carboxylic acid
PubChem CID87589418
Molecular FormulaC25H36N4O5
Molecular Weight472.59 g/mol
Exact Mass472.27
IUPAC Name3-[(2R,3R)-3-[[1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]oxiran-2-yl]piperidine-1-carboxylic acid
SMILESCOCCCCn1c(C(=O)N(CC(C)C)[C@@H]2O[C@@H]2C2CCCN(C(=O)O)C2)nc2ccccc21
InChIInChI=1S/C25H36N4O5/c1-17(2)15-29(24-21(34-24)18-9-8-12-27(16-18)25(31)32)23(30)22-26-19-10-4-5-11-20(19)28(22)13-6-7-14-33-3/h4-5,10-11,17-18,21,24H,6-9,12-16H2,1-3H3,(H,31,32)/t18?,21-,24-/m1/s1
InChIKeyYNMBAMMTENFQEK-QMFJJHEJSA-N
XLogP3.68
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S)-5-(pyrrolidine-1-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide;dihydrochloride
CID 169428466
(3R,5S)-5-[[1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylic acid;dihydrochloride
CID 67320540
(3R,5S)-3-[hydroxy(pyridin-2-yl)methyl]-5-[[1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylic acid
CID 68664983
N-[(3S,5R)-5-(7-azabicyclo[2.2.1]heptane-7-carbonyl)piperidin-3-yl]-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide
CID 67321491
N-[(3S,5R)-5-(hydroxymethyl)piperidin-3-yl]-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide;dihydrochloride
CID 67321394
N-[(3S,5R)-5-(4,4-difluoropiperidine-1-carbonyl)piperidin-3-yl]-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide;dihydrochloride
CID 67321031
tert-butyl (5R)-3-[[1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate
CID 58355542
tert-butyl (3R,5R)-3-[[1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate
CID 70883466
1-(3-methoxypropyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 67320918
1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(1H-1,2,4-triazol-5-yl)piperidin-3-yl]benzimidazole-2-carboxamide
CID 59356616
1-(3-ethoxypropyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide
CID 58355190
methane;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (3R,5S)-5-[[1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylate
CID 159970840

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3R)-3-[[1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]oxiran-2-yl]piperidine-1-carboxylic acid?
The IUPAC name of 3-[(2R,3R)-3-[[1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]oxiran-2-yl]piperidine-1-carboxylic acid (CID 87589418) is 3-[(2R,3R)-3-[[1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]oxiran-2-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 3-[(2R,3R)-3-[[1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]oxiran-2-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 3-[(2R,3R)-3-[[1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]oxiran-2-yl]piperidine-1-carboxylic acid is COCCCCn1c(C(=O)N(CC(C)C)[C@@H]2O[C@@H]2C2CCCN(C(=O)O)C2)nc2ccccc21.
What is the InChIKey of 3-[(2R,3R)-3-[[1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]oxiran-2-yl]piperidine-1-carboxylic acid?
The InChIKey is YNMBAMMTENFQEK-QMFJJHEJSA-N. The full InChI is InChI=1S/C25H36N4O5/c1-17(2)15-29(24-21(34-24)18-9-8-12-27(16-18)25(31)32)23(30)22-26-19-10-4-5-11-20(19)28(22)13-6-7-14-33-3/h4-5,10-11,17-18,21,24H,6-9,12-16H2,1-3H3,(H,31,32)/t18?,21-,24-/m1/s1.
What are the key properties of 3-[(2R,3R)-3-[[1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]oxiran-2-yl]piperidine-1-carboxylic acid?
3-[(2R,3R)-3-[[1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]oxiran-2-yl]piperidine-1-carboxylic acid has a molecular weight of 472.59 g/mol, XLogP of 3.68, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3R)-3-[[1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]oxiran-2-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 87589418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).