4-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid

C31H37N3O6 — CID 6704501

About 4-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid

4-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid (PubChem CID 6704501) has the molecular formula C31H37N3O6 and a molecular weight of 547.65 g/mol. Its IUPAC name is 4-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid
• PubChem CID: 6704501
• Molecular Formula: C31H37N3O6
• Molecular Weight: 547.65 g/mol
• Exact Mass: 547.27
• IUPAC Name: 4-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid
• SMILES: C[C@@H]1C(c2ccc(CO)cc2)O[C@H](c2ccc(NC(=O)CCC(=O)O)cc2)O[C@@H]1CN(C)CCc1ccccn1
• InChI: InChI=1S/C31H37N3O6/c1-21-27(19-34(2)18-16-25-5-3-4-17-32-25)39-31(40-30(21)23-8-6-22(20-35)7-9-23)24-10-12-26(13-11-24)33-28(36)14-15-29(37)38/h3-13,17,21,27,30-31,35H,14-16,18-20H2,1-2H3,(H,33,36)(H,37,38)/t21-,27+,30?,31+/m0/s1
• InChIKey: FTGQBIUTDMNCKD-ZADNXUNYSA-N
• XLogP: 4.34
• TPSA: 121.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.65
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid (CID 6704501) is 4-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid.

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

The canonical SMILES for 4-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid is C[C@@H]1C(c2ccc(CO)cc2)O[C@H](c2ccc(NC(=O)CCC(=O)O)cc2)O[C@@H]1CN(C)CCc1ccccn1.

What is the InChIKey of 4-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid?

The InChIKey is FTGQBIUTDMNCKD-ZADNXUNYSA-N. The full InChI is InChI=1S/C31H37N3O6/c1-21-27(19-34(2)18-16-25-5-3-4-17-32-25)39-31(40-30(21)23-8-6-22(20-35)7-9-23)24-10-12-26(13-11-24)33-28(36)14-15-29(37)38/h3-13,17,21,27,30-31,35H,14-16,18-20H2,1-2H3,(H,33,36)(H,37,38)/t21-,27+,30?,31+/m0/s1.

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

4-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid has a molecular weight of 547.65 g/mol, XLogP of 4.34, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid is sourced from PubChem (CID 6704501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).