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

C28H36N2O6 — CID 6681536

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

5-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid (PubChem CID 6681536) has the molecular formula C28H36N2O6 and a molecular weight of 496.60 g/mol. Its IUPAC name is 5-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]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-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid
• PubChem CID: 6681536
• Molecular Formula: C28H36N2O6
• Molecular Weight: 496.60 g/mol
• Exact Mass: 496.26
• IUPAC Name: 5-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid
• SMILES: C=CCN(C)C[C@H]1O[C@@H](c2cccc(NC(=O)CCCC(=O)O)c2)OC(c2ccc(CO)cc2)[C@H]1C
• InChI: InChI=1S/C28H36N2O6/c1-4-15-30(3)17-24-19(2)27(21-13-11-20(18-31)12-14-21)36-28(35-24)22-7-5-8-23(16-22)29-25(32)9-6-10-26(33)34/h4-5,7-8,11-14,16,19,24,27-28,31H,1,6,9-10,15,17-18H2,2-3H3,(H,29,32)(H,33,34)/t19-,24+,27?,28+/m0/s1
• InChIKey: VNQGILSFZOVCSY-OQHVWIFOSA-N
• XLogP: 4.28
• TPSA: 108.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.60
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]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-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid (CID 6681536) is 5-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]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-[[methyl(prop-2-enyl)amino]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-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid is C=CCN(C)C[C@H]1O[C@@H](c2cccc(NC(=O)CCCC(=O)O)c2)OC(c2ccc(CO)cc2)[C@H]1C.

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

The InChIKey is VNQGILSFZOVCSY-OQHVWIFOSA-N. The full InChI is InChI=1S/C28H36N2O6/c1-4-15-30(3)17-24-19(2)27(21-13-11-20(18-31)12-14-21)36-28(35-24)22-7-5-8-23(16-22)29-25(32)9-6-10-26(33)34/h4-5,7-8,11-14,16,19,24,27-28,31H,1,6,9-10,15,17-18H2,2-3H3,(H,29,32)(H,33,34)/t19-,24+,27?,28+/m0/s1.

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

5-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid has a molecular weight of 496.60 g/mol, XLogP of 4.28, 12 rotatable bonds, 3 hydrogen bond donors, and 6 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-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid is sourced from PubChem (CID 6681536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).