ethyl 2-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate

C36H43N5O7 — CID 4108301

About ethyl 2-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate

ethyl 2-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate (PubChem CID 4108301) has the molecular formula C36H43N5O7 and a molecular weight of 657.77 g/mol. Its IUPAC name is ethyl 2-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate
• PubChem CID: 4108301
• Molecular Formula: C36H43N5O7
• Molecular Weight: 657.77 g/mol
• Exact Mass: 657.32
• IUPAC Name: ethyl 2-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate
• SMILES: CCOC(=O)CNC(=O)Nc1ccc(C2OC(CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)C(C)C(c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C36H43N5O7/c1-3-46-32(43)20-37-35(44)38-27-14-12-26(13-15-27)34-47-31(23(2)33(48-34)25-10-8-24(22-42)9-11-25)21-40-18-16-28(17-19-40)41-30-7-5-4-6-29(30)39-36(41)45/h4-15,23,28,31,33-34,42H,3,16-22H2,1-2H3,(H,39,45)(H2,37,38,44)
• InChIKey: LYBMJKUPWNDLFE-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 147.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	657.77
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate?

The IUPAC name of ethyl 2-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate (CID 4108301) is ethyl 2-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate.

What is the SMILES notation for ethyl 2-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate?

The canonical SMILES for ethyl 2-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate is CCOC(=O)CNC(=O)Nc1ccc(C2OC(CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)C(C)C(c3ccc(CO)cc3)O2)cc1.

What is the InChIKey of ethyl 2-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate?

The InChIKey is LYBMJKUPWNDLFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N5O7/c1-3-46-32(43)20-37-35(44)38-27-14-12-26(13-15-27)34-47-31(23(2)33(48-34)25-10-8-24(22-42)9-11-25)21-40-18-16-28(17-19-40)41-30-7-5-4-6-29(30)39-36(41)45/h4-15,23,28,31,33-34,42H,3,16-22H2,1-2H3,(H,39,45)(H2,37,38,44).

What are the key properties of ethyl 2-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate?

ethyl 2-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate has a molecular weight of 657.77 g/mol, XLogP of 4.64, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate is sourced from PubChem (CID 4108301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).