4-[[3-[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]phenyl]methylamino]-4-oxobutanoic acid

C42H46N4O7 — CID 5095787

About 4-[[3-[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]phenyl]methylamino]-4-oxobutanoic acid

4-[[3-[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]phenyl]methylamino]-4-oxobutanoic acid (PubChem CID 5095787) has the molecular formula C42H46N4O7 and a molecular weight of 718.85 g/mol. Its IUPAC name is 4-[[3-[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]phenyl]methylamino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[3-[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]phenyl]methylamino]-4-oxobutanoic acid
• PubChem CID: 5095787
• Molecular Formula: C42H46N4O7
• Molecular Weight: 718.85 g/mol
• Exact Mass: 718.34
• IUPAC Name: 4-[[3-[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]phenyl]methylamino]-4-oxobutanoic acid
• SMILES: CC1C(CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)OC(c2ccc(-c3cccc(CNC(=O)CCC(=O)O)c3)cc2)OC1c1ccc(CO)cc1
• InChI: InChI=1S/C42H46N4O7/c1-27-37(25-45-21-19-34(20-22-45)46-36-8-3-2-7-35(36)44-42(46)51)52-41(53-40(27)31-11-9-28(26-47)10-12-31)32-15-13-30(14-16-32)33-6-4-5-29(23-33)24-43-38(48)17-18-39(49)50/h2-16,23,27,34,37,40-41,47H,17-22,24-26H2,1H3,(H,43,48)(H,44,51)(H,49,50)
• InChIKey: IAPDKTWHDJIMSD-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 146.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.85
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[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]phenyl]methylamino]-4-oxobutanoic acid?

The IUPAC name of 4-[[3-[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]phenyl]methylamino]-4-oxobutanoic acid (CID 5095787) is 4-[[3-[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]phenyl]methylamino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[[3-[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]phenyl]methylamino]-4-oxobutanoic acid?

The canonical SMILES for 4-[[3-[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]phenyl]methylamino]-4-oxobutanoic acid is CC1C(CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)OC(c2ccc(-c3cccc(CNC(=O)CCC(=O)O)c3)cc2)OC1c1ccc(CO)cc1.

What is the InChIKey of 4-[[3-[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]phenyl]methylamino]-4-oxobutanoic acid?

The InChIKey is IAPDKTWHDJIMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46N4O7/c1-27-37(25-45-21-19-34(20-22-45)46-36-8-3-2-7-35(36)44-42(46)51)52-41(53-40(27)31-11-9-28(26-47)10-12-31)32-15-13-30(14-16-32)33-6-4-5-29(23-33)24-43-38(48)17-18-39(49)50/h2-16,23,27,34,37,40-41,47H,17-22,24-26H2,1H3,(H,43,48)(H,44,51)(H,49,50).

What are the key properties of 4-[[3-[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]phenyl]methylamino]-4-oxobutanoic acid?

4-[[3-[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]phenyl]methylamino]-4-oxobutanoic acid has a molecular weight of 718.85 g/mol, XLogP of 6.10, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[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]phenyl]methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 5095787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).