2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-[(4-methylmorpholin-2-yl)methyl]benzimidazol-5-yl]methylamino]-4-methylpentanoic acid

C27H37N5O4 — CID 134248096

IUPAC2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-[(4-methylmorpholin-2-yl)methyl]benzimidazol-5-yl]methylamino]-4-methylpentanoic acid
SMILESCc1cc(-c2nc3cc(CNC(CC(C)C)C(=O)O)ccc3n2CC2CN(C)CCO2)cn(C)c1=O
InChIInChI=1S/C27H37N5O4/c1-17(2)10-23(27(34)35)28-13-19-6-7-24-22(12-19)29-25(20-11-18(3)26(33)31(5)14-20)32(24)16-21-15-30(4)8-9-36-21/h6-7,11-12,14,17,21,23,28H,8-10,13,15-16H2,1-5H3,(H,34,35)
InChIKeyOENYEGSUEVFDNV-UHFFFAOYSA-N
MW495.62 g/mol
LogP2.63
Rot. Bonds9

About 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-[(4-methylmorpholin-2-yl)methyl]benzimidazol-5-yl]methylamino]-4-methylpentanoic acid

2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-[(4-methylmorpholin-2-yl)methyl]benzimidazol-5-yl]methylamino]-4-methylpentanoic acid (PubChem CID 134248096) has the molecular formula C27H37N5O4 and a molecular weight of 495.62 g/mol. Its IUPAC name is 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-[(4-methylmorpholin-2-yl)methyl]benzimidazol-5-yl]methylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-[(4-methylmorpholin-2-yl)methyl]benzimidazol-5-yl]methylamino]-4-methylpentanoic acid
PubChem CID134248096
Molecular FormulaC27H37N5O4
Molecular Weight495.62 g/mol
Exact Mass495.28
IUPAC Name2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-[(4-methylmorpholin-2-yl)methyl]benzimidazol-5-yl]methylamino]-4-methylpentanoic acid
SMILESCc1cc(-c2nc3cc(CNC(CC(C)C)C(=O)O)ccc3n2CC2CN(C)CCO2)cn(C)c1=O
InChIInChI=1S/C27H37N5O4/c1-17(2)10-23(27(34)35)28-13-19-6-7-24-22(12-19)29-25(20-11-18(3)26(33)31(5)14-20)32(24)16-21-15-30(4)8-9-36-21/h6-7,11-12,14,17,21,23,28H,8-10,13,15-16H2,1-5H3,(H,34,35)
InChIKeyOENYEGSUEVFDNV-UHFFFAOYSA-N
XLogP2.63
TPSA101.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.62
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-[(4-methylmorpholin-2-yl)methyl]benzimidazol-5-yl]methylamino]-5-methylhexanoic acid
CID 134256833
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
2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxypropanoic acid;hydrochloride
CID 134248505
2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-[(4-methylmorpholin-3-yl)methyl]benzimidazol-5-yl]methylamino]-3-methoxypropanoic acid
CID 134248047
(2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid;hydrochloride
CID 134248244
(2R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-3-ylmethyl)benzimidazol-5-yl]methylamino]-3-oxo-3-propan-2-yloxypropanoic acid
CID 146339445
tert-butyl (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-[[(2S)-oxolan-2-yl]methyl]benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
CID 134252940
2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-methylbenzimidazol-5-yl]methylamino]-3-methylbutanoic acid
CID 134248319
2-methylpropyl (2S,3R)-2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1,4-dioxan-2-ylmethyl)benzimidazol-5-yl]ethyl]-3-hydroxybutanoate
CID 147933565
4-cyclobutyl-4-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxolan-3-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid
CID 134248569
(2S)-2-[[1-ethyl-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazol-5-yl]methylamino]-4-methylpentanoic acid
CID 137313706
oxolan-3-yl (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
CID 134248141

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-[(4-methylmorpholin-2-yl)methyl]benzimidazol-5-yl]methylamino]-4-methylpentanoic acid?
The IUPAC name of 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-[(4-methylmorpholin-2-yl)methyl]benzimidazol-5-yl]methylamino]-4-methylpentanoic acid (CID 134248096) is 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-[(4-methylmorpholin-2-yl)methyl]benzimidazol-5-yl]methylamino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-[(4-methylmorpholin-2-yl)methyl]benzimidazol-5-yl]methylamino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-[(4-methylmorpholin-2-yl)methyl]benzimidazol-5-yl]methylamino]-4-methylpentanoic acid is Cc1cc(-c2nc3cc(CNC(CC(C)C)C(=O)O)ccc3n2CC2CN(C)CCO2)cn(C)c1=O.
What is the InChIKey of 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-[(4-methylmorpholin-2-yl)methyl]benzimidazol-5-yl]methylamino]-4-methylpentanoic acid?
The InChIKey is OENYEGSUEVFDNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O4/c1-17(2)10-23(27(34)35)28-13-19-6-7-24-22(12-19)29-25(20-11-18(3)26(33)31(5)14-20)32(24)16-21-15-30(4)8-9-36-21/h6-7,11-12,14,17,21,23,28H,8-10,13,15-16H2,1-5H3,(H,34,35).
What are the key properties of 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-[(4-methylmorpholin-2-yl)methyl]benzimidazol-5-yl]methylamino]-4-methylpentanoic acid?
2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-[(4-methylmorpholin-2-yl)methyl]benzimidazol-5-yl]methylamino]-4-methylpentanoic acid has a molecular weight of 495.62 g/mol, XLogP of 2.63, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-[(4-methylmorpholin-2-yl)methyl]benzimidazol-5-yl]methylamino]-4-methylpentanoic acid is sourced from PubChem (CID 134248096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).