3-N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-5-N-methyl-4-oxo-1-(3-phenylpropyl)pyridine-3,5-dicarboxamide

C26H27N5O3 — CID 42431729

IUPAC3-N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-5-N-methyl-4-oxo-1-(3-phenylpropyl)pyridine-3,5-dicarboxamide
SMILESCNC(=O)c1cn(CCCc2ccccc2)cc(C(=O)N[C@@H](C)c2nc3ccccc3[nH]2)c1=O
InChIInChI=1S/C26H27N5O3/c1-17(24-29-21-12-6-7-13-22(21)30-24)28-26(34)20-16-31(15-19(23(20)32)25(33)27-2)14-8-11-18-9-4-3-5-10-18/h3-7,9-10,12-13,15-17H,8,11,14H2,1-2H3,(H,27,33)(H,28,34)(H,29,30)/t17-/m0/s1
InChIKeySEXPOKMXJAOWHJ-KRWDZBQOSA-N
MW457.53 g/mol
LogP3.21
Rot. Bonds8

About 3-N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-5-N-methyl-4-oxo-1-(3-phenylpropyl)pyridine-3,5-dicarboxamide

3-N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-5-N-methyl-4-oxo-1-(3-phenylpropyl)pyridine-3,5-dicarboxamide (PubChem CID 42431729) has the molecular formula C26H27N5O3 and a molecular weight of 457.53 g/mol. Its IUPAC name is 3-N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-5-N-methyl-4-oxo-1-(3-phenylpropyl)pyridine-3,5-dicarboxamide.

Molecular Properties

Compound Name3-N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-5-N-methyl-4-oxo-1-(3-phenylpropyl)pyridine-3,5-dicarboxamide
PubChem CID42431729
Molecular FormulaC26H27N5O3
Molecular Weight457.53 g/mol
Exact Mass457.21
IUPAC Name3-N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-5-N-methyl-4-oxo-1-(3-phenylpropyl)pyridine-3,5-dicarboxamide
SMILESCNC(=O)c1cn(CCCc2ccccc2)cc(C(=O)N[C@@H](C)c2nc3ccccc3[nH]2)c1=O
InChIInChI=1S/C26H27N5O3/c1-17(24-29-21-12-6-7-13-22(21)30-24)28-26(34)20-16-31(15-19(23(20)32)25(33)27-2)14-8-11-18-9-4-3-5-10-18/h3-7,9-10,12-13,15-17H,8,11,14H2,1-2H3,(H,27,33)(H,28,34)(H,29,30)/t17-/m0/s1
InChIKeySEXPOKMXJAOWHJ-KRWDZBQOSA-N
XLogP3.21
TPSA108.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-5-N-methyl-4-oxo-1-(3-phenylpropyl)pyridine-3,5-dicarboxamide?
The IUPAC name of 3-N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-5-N-methyl-4-oxo-1-(3-phenylpropyl)pyridine-3,5-dicarboxamide (CID 42431729) is 3-N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-5-N-methyl-4-oxo-1-(3-phenylpropyl)pyridine-3,5-dicarboxamide.
What is the SMILES notation for 3-N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-5-N-methyl-4-oxo-1-(3-phenylpropyl)pyridine-3,5-dicarboxamide?
The canonical SMILES for 3-N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-5-N-methyl-4-oxo-1-(3-phenylpropyl)pyridine-3,5-dicarboxamide is CNC(=O)c1cn(CCCc2ccccc2)cc(C(=O)N[C@@H](C)c2nc3ccccc3[nH]2)c1=O.
What is the InChIKey of 3-N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-5-N-methyl-4-oxo-1-(3-phenylpropyl)pyridine-3,5-dicarboxamide?
The InChIKey is SEXPOKMXJAOWHJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H27N5O3/c1-17(24-29-21-12-6-7-13-22(21)30-24)28-26(34)20-16-31(15-19(23(20)32)25(33)27-2)14-8-11-18-9-4-3-5-10-18/h3-7,9-10,12-13,15-17H,8,11,14H2,1-2H3,(H,27,33)(H,28,34)(H,29,30)/t17-/m0/s1.
What are the key properties of 3-N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-5-N-methyl-4-oxo-1-(3-phenylpropyl)pyridine-3,5-dicarboxamide?
3-N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-5-N-methyl-4-oxo-1-(3-phenylpropyl)pyridine-3,5-dicarboxamide has a molecular weight of 457.53 g/mol, XLogP of 3.21, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-5-N-methyl-4-oxo-1-(3-phenylpropyl)pyridine-3,5-dicarboxamide is sourced from PubChem (CID 42431729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).