cyclobutyl (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1-methoxyhexan-2-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate

C30H42N4O5 — CID 134256697

About cyclobutyl (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1-methoxyhexan-2-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate

cyclobutyl (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1-methoxyhexan-2-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate (PubChem CID 134256697) has the molecular formula C30H42N4O5 and a molecular weight of 538.69 g/mol. Its IUPAC name is cyclobutyl (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1-methoxyhexan-2-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate.

Molecular Properties

• Compound Name: cyclobutyl (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1-methoxyhexan-2-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
• PubChem CID: 134256697
• Molecular Formula: C30H42N4O5
• Molecular Weight: 538.69 g/mol
• Exact Mass: 538.32
• IUPAC Name: cyclobutyl (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1-methoxyhexan-2-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
• SMILES: CCCCC(COC)n1c(-c2cc(C)c(=O)n(C)c2)nc2cc(CN[C@H](C(=O)OC3CCC3)[C@@H](C)O)ccc21
• InChI: InChI=1S/C30H42N4O5/c1-6-7-9-23(18-38-5)34-26-13-12-21(16-31-27(20(3)35)30(37)39-24-10-8-11-24)15-25(26)32-28(34)22-14-19(2)29(36)33(4)17-22/h12-15,17,20,23-24,27,31,35H,6-11,16,18H2,1-5H3/t20-,23?,27+/m1/s1
• InChIKey: PWXWTLUAXRKPJN-UKGJWRKASA-N
• XLogP: 4.02
• TPSA: 107.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.69
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of cyclobutyl (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1-methoxyhexan-2-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate?

The IUPAC name of cyclobutyl (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1-methoxyhexan-2-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate (CID 134256697) is cyclobutyl (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1-methoxyhexan-2-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate.

What is the SMILES notation for cyclobutyl (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1-methoxyhexan-2-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate?

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

What is the InChIKey of cyclobutyl (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1-methoxyhexan-2-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate?

The InChIKey is PWXWTLUAXRKPJN-UKGJWRKASA-N. The full InChI is InChI=1S/C30H42N4O5/c1-6-7-9-23(18-38-5)34-26-13-12-21(16-31-27(20(3)35)30(37)39-24-10-8-11-24)15-25(26)32-28(34)22-14-19(2)29(36)33(4)17-22/h12-15,17,20,23-24,27,31,35H,6-11,16,18H2,1-5H3/t20-,23?,27+/m1/s1.

What are the key properties of cyclobutyl (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1-methoxyhexan-2-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate?

cyclobutyl (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1-methoxyhexan-2-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate has a molecular weight of 538.69 g/mol, XLogP of 4.02, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for cyclobutyl (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1-methoxyhexan-2-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate is sourced from PubChem (CID 134256697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).