cyclobutyl (2S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1-methoxypentan-2-yl)benzimidazol-5-yl]methylamino]-3-methylbutanoate;molecular hydrogen

C30H46N4O4 — CID 145155228

About cyclobutyl (2S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1-methoxypentan-2-yl)benzimidazol-5-yl]methylamino]-3-methylbutanoate;molecular hydrogen

cyclobutyl (2S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1-methoxypentan-2-yl)benzimidazol-5-yl]methylamino]-3-methylbutanoate;molecular hydrogen (PubChem CID 145155228) has the molecular formula C30H46N4O4 and a molecular weight of 526.72 g/mol. Its IUPAC name is cyclobutyl (2S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1-methoxypentan-2-yl)benzimidazol-5-yl]methylamino]-3-methylbutanoate;molecular hydrogen.

Molecular Properties

• Compound Name: cyclobutyl (2S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1-methoxypentan-2-yl)benzimidazol-5-yl]methylamino]-3-methylbutanoate;molecular hydrogen
• PubChem CID: 145155228
• Molecular Formula: C30H46N4O4
• Molecular Weight: 526.72 g/mol
• Exact Mass: 526.35
• IUPAC Name: cyclobutyl (2S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1-methoxypentan-2-yl)benzimidazol-5-yl]methylamino]-3-methylbutanoate;molecular hydrogen
• SMILES: CCCC(COC)n1c(-c2cc(C)c(=O)n(C)c2)nc2cc(CN[C@H](C(=O)OC3CCC3)C(C)C)ccc21.[H][H].[H][H]
• InChI: InChI=1S/C30H42N4O4.2H2/c1-7-9-23(18-37-6)34-26-13-12-21(16-31-27(19(2)3)30(36)38-24-10-8-11-24)15-25(26)32-28(34)22-14-20(4)29(35)33(5)17-22;;/h12-15,17,19,23-24,27,31H,7-11,16,18H2,1-6H3;2*1H/t23?,27-;;/m0../s1
• InChIKey: PNIBOXUEPQFKHO-SIBHLYSJSA-N
• XLogP: 5.40
• TPSA: 87.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.72
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of cyclobutyl (2S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1-methoxypentan-2-yl)benzimidazol-5-yl]methylamino]-3-methylbutanoate;molecular hydrogen?

The IUPAC name of cyclobutyl (2S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1-methoxypentan-2-yl)benzimidazol-5-yl]methylamino]-3-methylbutanoate;molecular hydrogen (CID 145155228) is cyclobutyl (2S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1-methoxypentan-2-yl)benzimidazol-5-yl]methylamino]-3-methylbutanoate;molecular hydrogen.

What is the SMILES notation for cyclobutyl (2S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1-methoxypentan-2-yl)benzimidazol-5-yl]methylamino]-3-methylbutanoate;molecular hydrogen?

The canonical SMILES for cyclobutyl (2S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1-methoxypentan-2-yl)benzimidazol-5-yl]methylamino]-3-methylbutanoate;molecular hydrogen is CCCC(COC)n1c(-c2cc(C)c(=O)n(C)c2)nc2cc(CN[C@H](C(=O)OC3CCC3)C(C)C)ccc21.[H][H].[H][H].

What is the InChIKey of cyclobutyl (2S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1-methoxypentan-2-yl)benzimidazol-5-yl]methylamino]-3-methylbutanoate;molecular hydrogen?

The InChIKey is PNIBOXUEPQFKHO-SIBHLYSJSA-N. The full InChI is InChI=1S/C30H42N4O4.2H2/c1-7-9-23(18-37-6)34-26-13-12-21(16-31-27(19(2)3)30(36)38-24-10-8-11-24)15-25(26)32-28(34)22-14-20(4)29(35)33(5)17-22;;/h12-15,17,19,23-24,27,31H,7-11,16,18H2,1-6H3;2*1H/t23?,27-;;/m0../s1.

What are the key properties of cyclobutyl (2S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1-methoxypentan-2-yl)benzimidazol-5-yl]methylamino]-3-methylbutanoate;molecular hydrogen?

cyclobutyl (2S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1-methoxypentan-2-yl)benzimidazol-5-yl]methylamino]-3-methylbutanoate;molecular hydrogen has a molecular weight of 526.72 g/mol, XLogP of 5.40, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cyclobutyl (2S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1-methoxypentan-2-yl)benzimidazol-5-yl]methylamino]-3-methylbutanoate;molecular hydrogen is sourced from PubChem (CID 145155228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).