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

C29H39N5O5 — CID 68664983

IUPAC(3R,5S)-3-[hydroxy(pyridin-2-yl)methyl]-5-[[1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylic acid
SMILESCOCCCCn1c(C(=O)N(CC(C)C)[C@H]2C[C@@H](C(O)c3ccccn3)CN(C(=O)O)C2)nc2ccccc21
InChIInChI=1S/C29H39N5O5/c1-20(2)17-34(22-16-21(18-32(19-22)29(37)38)26(35)24-11-6-7-13-30-24)28(36)27-31-23-10-4-5-12-25(23)33(27)14-8-9-15-39-3/h4-7,10-13,20-22,26,35H,8-9,14-19H2,1-3H3,(H,37,38)/t21-,22+,26?/m1/s1
InChIKeyRUSSSKSYUCLAEN-SGNGHUOJSA-N
MW537.66 g/mol
LogP4.06
Rot. Bonds11

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

(3R,5S)-3-[hydroxy(pyridin-2-yl)methyl]-5-[[1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylic acid (PubChem CID 68664983) has the molecular formula C29H39N5O5 and a molecular weight of 537.66 g/mol. Its IUPAC name is (3R,5S)-3-[hydroxy(pyridin-2-yl)methyl]-5-[[1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R,5S)-3-[hydroxy(pyridin-2-yl)methyl]-5-[[1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylic acid
PubChem CID68664983
Molecular FormulaC29H39N5O5
Molecular Weight537.66 g/mol
Exact Mass537.30
IUPAC Name(3R,5S)-3-[hydroxy(pyridin-2-yl)methyl]-5-[[1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylic acid
SMILESCOCCCCn1c(C(=O)N(CC(C)C)[C@H]2C[C@@H](C(O)c3ccccn3)CN(C(=O)O)C2)nc2ccccc21
InChIInChI=1S/C29H39N5O5/c1-20(2)17-34(22-16-21(18-32(19-22)29(37)38)26(35)24-11-6-7-13-30-24)28(36)27-31-23-10-4-5-12-25(23)33(27)14-8-9-15-39-3/h4-7,10-13,20-22,26,35H,8-9,14-19H2,1-3H3,(H,37,38)/t21-,22+,26?/m1/s1
InChIKeyRUSSSKSYUCLAEN-SGNGHUOJSA-N
XLogP4.06
TPSA121.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.66
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3R,5S)-5-[[1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylic acid;dihydrochloride
CID 67320540
N-[(3S,5R)-5-(hydroxymethyl)piperidin-3-yl]-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide;dihydrochloride
CID 67321394
1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S)-5-(pyrrolidine-1-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide;dihydrochloride
CID 169428466
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
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
N-[(3S,5R)-5-(4,4-difluoropiperidine-1-carbonyl)piperidin-3-yl]-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide;dihydrochloride
CID 67321031
3-[(2R,3R)-3-[[1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]oxiran-2-yl]piperidine-1-carboxylic acid
CID 87589418
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
(3R,5S)-3-(tert-butylcarbamoyl)-5-[[6-fluoro-1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylic acid
CID 67321960
(3R,5S)-3-(hydroxymethyl)-5-[2-methylpropyl-[1-(2,2,2-trifluoroethyl)benzimidazole-2-carbonyl]amino]piperidine-1-carboxylic acid
CID 70872445
6-fluoro-N-[(3S,5S)-5-(1-hydroxyethyl)piperidin-3-yl]-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide
CID 59356589

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-3-[hydroxy(pyridin-2-yl)methyl]-5-[[1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylic acid?
The IUPAC name of (3R,5S)-3-[hydroxy(pyridin-2-yl)methyl]-5-[[1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylic acid (CID 68664983) is (3R,5S)-3-[hydroxy(pyridin-2-yl)methyl]-5-[[1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylic acid.
What is the SMILES notation for (3R,5S)-3-[hydroxy(pyridin-2-yl)methyl]-5-[[1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylic acid?
The canonical SMILES for (3R,5S)-3-[hydroxy(pyridin-2-yl)methyl]-5-[[1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylic acid is COCCCCn1c(C(=O)N(CC(C)C)[C@H]2C[C@@H](C(O)c3ccccn3)CN(C(=O)O)C2)nc2ccccc21.
What is the InChIKey of (3R,5S)-3-[hydroxy(pyridin-2-yl)methyl]-5-[[1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylic acid?
The InChIKey is RUSSSKSYUCLAEN-SGNGHUOJSA-N. The full InChI is InChI=1S/C29H39N5O5/c1-20(2)17-34(22-16-21(18-32(19-22)29(37)38)26(35)24-11-6-7-13-30-24)28(36)27-31-23-10-4-5-12-25(23)33(27)14-8-9-15-39-3/h4-7,10-13,20-22,26,35H,8-9,14-19H2,1-3H3,(H,37,38)/t21-,22+,26?/m1/s1.
What are the key properties of (3R,5S)-3-[hydroxy(pyridin-2-yl)methyl]-5-[[1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylic acid?
(3R,5S)-3-[hydroxy(pyridin-2-yl)methyl]-5-[[1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylic acid has a molecular weight of 537.66 g/mol, XLogP of 4.06, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-3-[hydroxy(pyridin-2-yl)methyl]-5-[[1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 68664983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).