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

C32H39N5O6 — CID 6684981

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

5-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid (PubChem CID 6684981) has the molecular formula C32H39N5O6 and a molecular weight of 589.69 g/mol. Its IUPAC name is 5-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid
• PubChem CID: 6684981
• Molecular Formula: C32H39N5O6
• Molecular Weight: 589.69 g/mol
• Exact Mass: 589.29
• IUPAC Name: 5-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid
• SMILES: C[C@@H]1C(c2ccc(CO)cc2)O[C@H](c2cccc(NC(=O)CCCC(=O)O)c2)O[C@@H]1CN1CCN(c2ncccn2)CC1
• InChI: InChI=1S/C32H39N5O6/c1-22-27(20-36-15-17-37(18-16-36)32-33-13-4-14-34-32)42-31(43-30(22)24-11-9-23(21-38)10-12-24)25-5-2-6-26(19-25)35-28(39)7-3-8-29(40)41/h2,4-6,9-14,19,22,27,30-31,38H,3,7-8,15-18,20-21H2,1H3,(H,35,39)(H,40,41)/t22-,27+,30?,31+/m0/s1
• InChIKey: JCUZZLNHECWBNI-ZMSPYBKNSA-N
• XLogP: 3.78
• TPSA: 137.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.69
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 5-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid (CID 6684981) is 5-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid.

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

The canonical SMILES for 5-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid is C[C@@H]1C(c2ccc(CO)cc2)O[C@H](c2cccc(NC(=O)CCCC(=O)O)c2)O[C@@H]1CN1CCN(c2ncccn2)CC1.

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

The InChIKey is JCUZZLNHECWBNI-ZMSPYBKNSA-N. The full InChI is InChI=1S/C32H39N5O6/c1-22-27(20-36-15-17-37(18-16-36)32-33-13-4-14-34-32)42-31(43-30(22)24-11-9-23(21-38)10-12-24)25-5-2-6-26(19-25)35-28(39)7-3-8-29(40)41/h2,4-6,9-14,19,22,27,30-31,38H,3,7-8,15-18,20-21H2,1H3,(H,35,39)(H,40,41)/t22-,27+,30?,31+/m0/s1.

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

5-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid has a molecular weight of 589.69 g/mol, XLogP of 3.78, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid is sourced from PubChem (CID 6684981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).