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

C28H39N5O4 — CID 134256833

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

(2S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-[(4-methylmorpholin-2-yl)methyl]benzimidazol-5-yl]methylamino]-5-methylhexanoic acid (PubChem CID 134256833) has the molecular formula C28H39N5O4 and a molecular weight of 509.65 g/mol. Its IUPAC name is (2S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-[(4-methylmorpholin-2-yl)methyl]benzimidazol-5-yl]methylamino]-5-methylhexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-[(4-methylmorpholin-2-yl)methyl]benzimidazol-5-yl]methylamino]-5-methylhexanoic acid
• PubChem CID: 134256833
• Molecular Formula: C28H39N5O4
• Molecular Weight: 509.65 g/mol
• Exact Mass: 509.30
• IUPAC Name: (2S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-[(4-methylmorpholin-2-yl)methyl]benzimidazol-5-yl]methylamino]-5-methylhexanoic acid
• SMILES: Cc1cc(-c2nc3cc(CN[C@@H](CCC(C)C)C(=O)O)ccc3n2CC2CN(C)CCO2)cn(C)c1=O
• InChI: InChI=1S/C28H39N5O4/c1-18(2)6-8-23(28(35)36)29-14-20-7-9-25-24(13-20)30-26(21-12-19(3)27(34)32(5)15-21)33(25)17-22-16-31(4)10-11-37-22/h7,9,12-13,15,18,22-23,29H,6,8,10-11,14,16-17H2,1-5H3,(H,35,36)/t22?,23-/m0/s1
• InChIKey: XXQRSUJHEASGAO-WCSIJFPASA-N
• XLogP: 3.02
• TPSA: 101.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.65
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-[(4-methylmorpholin-2-yl)methyl]benzimidazol-5-yl]methylamino]-5-methylhexanoic acid?

The IUPAC name of (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) is (2S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-[(4-methylmorpholin-2-yl)methyl]benzimidazol-5-yl]methylamino]-5-methylhexanoic acid.

What is the SMILES notation for (2S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-[(4-methylmorpholin-2-yl)methyl]benzimidazol-5-yl]methylamino]-5-methylhexanoic acid?

The canonical SMILES for (2S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-[(4-methylmorpholin-2-yl)methyl]benzimidazol-5-yl]methylamino]-5-methylhexanoic acid is Cc1cc(-c2nc3cc(CN[C@@H](CCC(C)C)C(=O)O)ccc3n2CC2CN(C)CCO2)cn(C)c1=O.

What is the InChIKey of (2S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-[(4-methylmorpholin-2-yl)methyl]benzimidazol-5-yl]methylamino]-5-methylhexanoic acid?

The InChIKey is XXQRSUJHEASGAO-WCSIJFPASA-N. The full InChI is InChI=1S/C28H39N5O4/c1-18(2)6-8-23(28(35)36)29-14-20-7-9-25-24(13-20)30-26(21-12-19(3)27(34)32(5)15-21)33(25)17-22-16-31(4)10-11-37-22/h7,9,12-13,15,18,22-23,29H,6,8,10-11,14,16-17H2,1-5H3,(H,35,36)/t22?,23-/m0/s1.

What are the key properties of (2S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-[(4-methylmorpholin-2-yl)methyl]benzimidazol-5-yl]methylamino]-5-methylhexanoic acid?

(2S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-[(4-methylmorpholin-2-yl)methyl]benzimidazol-5-yl]methylamino]-5-methylhexanoic acid has a molecular weight of 509.65 g/mol, XLogP of 3.02, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-[(4-methylmorpholin-2-yl)methyl]benzimidazol-5-yl]methylamino]-5-methylhexanoic acid is sourced from PubChem (CID 134256833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).