[(2S)-1-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate

C42H46N4O7 — CID 6698030

About [(2S)-1-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate

[(2S)-1-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate (PubChem CID 6698030) has the molecular formula C42H46N4O7 and a molecular weight of 718.85 g/mol. Its IUPAC name is [(2S)-1-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate.

Molecular Properties

• Compound Name: [(2S)-1-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate
• PubChem CID: 6698030
• Molecular Formula: C42H46N4O7
• Molecular Weight: 718.85 g/mol
• Exact Mass: 718.34
• IUPAC Name: [(2S)-1-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate
• SMILES: CC(=O)O[C@@H](C)C(=O)NCc1ccccc1-c1ccc([C@@H]2O[C@H](CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)C[C@H](c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C42H46N4O7/c1-27(51-28(2)48)40(49)43-24-33-7-3-4-8-36(33)30-15-17-32(18-16-30)41-52-35(23-39(53-41)31-13-11-29(26-47)12-14-31)25-45-21-19-34(20-22-45)46-38-10-6-5-9-37(38)44-42(46)50/h3-18,27,34-35,39,41,47H,19-26H2,1-2H3,(H,43,49)(H,44,50)/t27-,35-,39+,41+/m0/s1
• InChIKey: XRCMIMYYOLWSED-GDWVGVGMSA-N
• XLogP: 5.94
• TPSA: 135.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.85
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of [(2S)-1-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate (CID 6698030) is [(2S)-1-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate.

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

The canonical SMILES for [(2S)-1-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate is CC(=O)O[C@@H](C)C(=O)NCc1ccccc1-c1ccc([C@@H]2O[C@H](CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)C[C@H](c3ccc(CO)cc3)O2)cc1.

What is the InChIKey of [(2S)-1-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate?

The InChIKey is XRCMIMYYOLWSED-GDWVGVGMSA-N. The full InChI is InChI=1S/C42H46N4O7/c1-27(51-28(2)48)40(49)43-24-33-7-3-4-8-36(33)30-15-17-32(18-16-30)41-52-35(23-39(53-41)31-13-11-29(26-47)12-14-31)25-45-21-19-34(20-22-45)46-38-10-6-5-9-37(38)44-42(46)50/h3-18,27,34-35,39,41,47H,19-26H2,1-2H3,(H,43,49)(H,44,50)/t27-,35-,39+,41+/m0/s1.

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

[(2S)-1-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate has a molecular weight of 718.85 g/mol, XLogP of 5.94, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate is sourced from PubChem (CID 6698030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).