4-methyl-2-[[1-[(4-methylmorpholin-2-yl)methyl]-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazol-5-yl]methylamino]pentanoic acid

C26H35N5O4 — CID 137313789

IUPAC4-methyl-2-[[1-[(4-methylmorpholin-2-yl)methyl]-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazol-5-yl]methylamino]pentanoic acid
SMILESCc1cc(-c2nc3cc(CNC(CC(C)C)C(=O)O)ccc3n2CC2CN(C)CCO2)c[nH]c1=O
InChIInChI=1S/C26H35N5O4/c1-16(2)9-22(26(33)34)27-12-18-5-6-23-21(11-18)29-24(19-10-17(3)25(32)28-13-19)31(23)15-20-14-30(4)7-8-35-20/h5-6,10-11,13,16,20,22,27H,7-9,12,14-15H2,1-4H3,(H,28,32)(H,33,34)
InChIKeyFFBUWUAGSWYYIP-UHFFFAOYSA-N
MW481.60 g/mol
LogP2.62
Rot. Bonds9

About 4-methyl-2-[[1-[(4-methylmorpholin-2-yl)methyl]-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazol-5-yl]methylamino]pentanoic acid

4-methyl-2-[[1-[(4-methylmorpholin-2-yl)methyl]-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazol-5-yl]methylamino]pentanoic acid (PubChem CID 137313789) has the molecular formula C26H35N5O4 and a molecular weight of 481.60 g/mol. Its IUPAC name is 4-methyl-2-[[1-[(4-methylmorpholin-2-yl)methyl]-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazol-5-yl]methylamino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[[1-[(4-methylmorpholin-2-yl)methyl]-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazol-5-yl]methylamino]pentanoic acid
PubChem CID137313789
Molecular FormulaC26H35N5O4
Molecular Weight481.60 g/mol
Exact Mass481.27
IUPAC Name4-methyl-2-[[1-[(4-methylmorpholin-2-yl)methyl]-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazol-5-yl]methylamino]pentanoic acid
SMILESCc1cc(-c2nc3cc(CNC(CC(C)C)C(=O)O)ccc3n2CC2CN(C)CCO2)c[nH]c1=O
InChIInChI=1S/C26H35N5O4/c1-16(2)9-22(26(33)34)27-12-18-5-6-23-21(11-18)29-24(19-10-17(3)25(32)28-13-19)31(23)15-20-14-30(4)7-8-35-20/h5-6,10-11,13,16,20,22,27H,7-9,12,14-15H2,1-4H3,(H,28,32)(H,33,34)
InChIKeyFFBUWUAGSWYYIP-UHFFFAOYSA-N
XLogP2.62
TPSA112.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[1-[(4-methylmorpholin-2-yl)methyl]-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazol-5-yl]methylamino]pentanoic acid?
The IUPAC name of 4-methyl-2-[[1-[(4-methylmorpholin-2-yl)methyl]-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazol-5-yl]methylamino]pentanoic acid (CID 137313789) is 4-methyl-2-[[1-[(4-methylmorpholin-2-yl)methyl]-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazol-5-yl]methylamino]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[[1-[(4-methylmorpholin-2-yl)methyl]-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazol-5-yl]methylamino]pentanoic acid?
The canonical SMILES for 4-methyl-2-[[1-[(4-methylmorpholin-2-yl)methyl]-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazol-5-yl]methylamino]pentanoic acid is Cc1cc(-c2nc3cc(CNC(CC(C)C)C(=O)O)ccc3n2CC2CN(C)CCO2)c[nH]c1=O.
What is the InChIKey of 4-methyl-2-[[1-[(4-methylmorpholin-2-yl)methyl]-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazol-5-yl]methylamino]pentanoic acid?
The InChIKey is FFBUWUAGSWYYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O4/c1-16(2)9-22(26(33)34)27-12-18-5-6-23-21(11-18)29-24(19-10-17(3)25(32)28-13-19)31(23)15-20-14-30(4)7-8-35-20/h5-6,10-11,13,16,20,22,27H,7-9,12,14-15H2,1-4H3,(H,28,32)(H,33,34).
What are the key properties of 4-methyl-2-[[1-[(4-methylmorpholin-2-yl)methyl]-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazol-5-yl]methylamino]pentanoic acid?
4-methyl-2-[[1-[(4-methylmorpholin-2-yl)methyl]-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazol-5-yl]methylamino]pentanoic acid has a molecular weight of 481.60 g/mol, XLogP of 2.62, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[1-[(4-methylmorpholin-2-yl)methyl]-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazol-5-yl]methylamino]pentanoic acid is sourced from PubChem (CID 137313789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).