5-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid

C38H43N5O6 — CID 6678074

About 5-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid

5-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid (PubChem CID 6678074) has the molecular formula C38H43N5O6 and a molecular weight of 665.79 g/mol. Its IUPAC name is 5-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid
• PubChem CID: 6678074
• Molecular Formula: C38H43N5O6
• Molecular Weight: 665.79 g/mol
• Exact Mass: 665.32
• IUPAC Name: 5-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid
• SMILES: O=C(O)CCCC(=O)NCc1cccc(-c2cccc([C@@H]3O[C@H](CN4CCN(c5ncccn5)CC4)C[C@H](c4ccc(CO)cc4)O3)c2)c1
• InChI: InChI=1S/C38H43N5O6/c44-26-27-11-13-29(14-12-27)34-23-33(25-42-17-19-43(20-18-42)38-39-15-4-16-40-38)48-37(49-34)32-8-2-7-31(22-32)30-6-1-5-28(21-30)24-41-35(45)9-3-10-36(46)47/h1-2,4-8,11-16,21-22,33-34,37,44H,3,9-10,17-20,23-26H2,(H,41,45)(H,46,47)/t33-,34+,37+/m0/s1
• InChIKey: QGAUYSLTUQGEGL-YTFBDJPQSA-N
• XLogP: 4.87
• TPSA: 137.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	665.79
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid?

The IUPAC name of 5-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid (CID 6678074) is 5-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid.

What is the SMILES notation for 5-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid?

The canonical SMILES for 5-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid is O=C(O)CCCC(=O)NCc1cccc(-c2cccc([C@@H]3O[C@H](CN4CCN(c5ncccn5)CC4)C[C@H](c4ccc(CO)cc4)O3)c2)c1.

What is the InChIKey of 5-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid?

The InChIKey is QGAUYSLTUQGEGL-YTFBDJPQSA-N. The full InChI is InChI=1S/C38H43N5O6/c44-26-27-11-13-29(14-12-27)34-23-33(25-42-17-19-43(20-18-42)38-39-15-4-16-40-38)48-37(49-34)32-8-2-7-31(22-32)30-6-1-5-28(21-30)24-41-35(45)9-3-10-36(46)47/h1-2,4-8,11-16,21-22,33-34,37,44H,3,9-10,17-20,23-26H2,(H,41,45)(H,46,47)/t33-,34+,37+/m0/s1.

What are the key properties of 5-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid?

5-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid has a molecular weight of 665.79 g/mol, XLogP of 4.87, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid is sourced from PubChem (CID 6678074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).