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

C33H40N2O7 — CID 6678158

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

5-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid (PubChem CID 6678158) has the molecular formula C33H40N2O7 and a molecular weight of 576.69 g/mol. Its IUPAC name is 5-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid
• PubChem CID: 6678158
• Molecular Formula: C33H40N2O7
• Molecular Weight: 576.69 g/mol
• Exact Mass: 576.28
• IUPAC Name: 5-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid
• SMILES: C[C@@H]([C@H](O)c1ccccc1)N(C)C[C@@H]1C[C@H](c2ccc(CO)cc2)O[C@H](c2cccc(NC(=O)CCCC(=O)O)c2)O1
• InChI: InChI=1S/C33H40N2O7/c1-22(32(40)25-8-4-3-5-9-25)35(2)20-28-19-29(24-16-14-23(21-36)15-17-24)42-33(41-28)26-10-6-11-27(18-26)34-30(37)12-7-13-31(38)39/h3-6,8-11,14-18,22,28-29,32-33,36,40H,7,12-13,19-21H2,1-2H3,(H,34,37)(H,38,39)/t22-,28-,29+,32-,33+/m0/s1
• InChIKey: JGGHQNXCFPFMTH-AWFUGDEDSA-N
• XLogP: 4.97
• TPSA: 128.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.69
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid (CID 6678158) is 5-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid.

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

The canonical SMILES for 5-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid is C[C@@H]([C@H](O)c1ccccc1)N(C)C[C@@H]1C[C@H](c2ccc(CO)cc2)O[C@H](c2cccc(NC(=O)CCCC(=O)O)c2)O1.

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

The InChIKey is JGGHQNXCFPFMTH-AWFUGDEDSA-N. The full InChI is InChI=1S/C33H40N2O7/c1-22(32(40)25-8-4-3-5-9-25)35(2)20-28-19-29(24-16-14-23(21-36)15-17-24)42-33(41-28)26-10-6-11-27(18-26)34-30(37)12-7-13-31(38)39/h3-6,8-11,14-18,22,28-29,32-33,36,40H,7,12-13,19-21H2,1-2H3,(H,34,37)(H,38,39)/t22-,28-,29+,32-,33+/m0/s1.

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

5-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid has a molecular weight of 576.69 g/mol, XLogP of 4.97, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid is sourced from PubChem (CID 6678158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).