8-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]anilino]-8-oxooctanoic acid

C39H48N4O7 — CID 6679187

About 8-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]anilino]-8-oxooctanoic acid

8-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]anilino]-8-oxooctanoic acid (PubChem CID 6679187) has the molecular formula C39H48N4O7 and a molecular weight of 684.83 g/mol. Its IUPAC name is 8-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]anilino]-8-oxooctanoic acid.

Molecular Properties

• Compound Name: 8-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]anilino]-8-oxooctanoic acid
• PubChem CID: 6679187
• Molecular Formula: C39H48N4O7
• Molecular Weight: 684.83 g/mol
• Exact Mass: 684.35
• IUPAC Name: 8-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]anilino]-8-oxooctanoic acid
• SMILES: O=C(O)CCCCCCC(=O)Nc1ccc([C@@H]2O[C@H](CN3CCC4(CC3)C(=O)NCN4c3ccccc3)C[C@H](c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C39H48N4O7/c44-26-28-12-14-29(15-13-28)34-24-33(25-42-22-20-39(21-23-42)38(48)40-27-43(39)32-8-4-3-5-9-32)49-37(50-34)30-16-18-31(19-17-30)41-35(45)10-6-1-2-7-11-36(46)47/h3-5,8-9,12-19,33-34,37,44H,1-2,6-7,10-11,20-27H2,(H,40,48)(H,41,45)(H,46,47)/t33-,34+,37+/m0/s1
• InChIKey: RXICMECAMISFBL-YTFBDJPQSA-N
• XLogP: 5.52
• TPSA: 140.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.83
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]anilino]-8-oxooctanoic acid?

The IUPAC name of 8-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]anilino]-8-oxooctanoic acid (CID 6679187) is 8-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]anilino]-8-oxooctanoic acid.

What is the SMILES notation for 8-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]anilino]-8-oxooctanoic acid?

The canonical SMILES for 8-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]anilino]-8-oxooctanoic acid is O=C(O)CCCCCCC(=O)Nc1ccc([C@@H]2O[C@H](CN3CCC4(CC3)C(=O)NCN4c3ccccc3)C[C@H](c3ccc(CO)cc3)O2)cc1.

What is the InChIKey of 8-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]anilino]-8-oxooctanoic acid?

The InChIKey is RXICMECAMISFBL-YTFBDJPQSA-N. The full InChI is InChI=1S/C39H48N4O7/c44-26-28-12-14-29(15-13-28)34-24-33(25-42-22-20-39(21-23-42)38(48)40-27-43(39)32-8-4-3-5-9-32)49-37(50-34)30-16-18-31(19-17-30)41-35(45)10-6-1-2-7-11-36(46)47/h3-5,8-9,12-19,33-34,37,44H,1-2,6-7,10-11,20-27H2,(H,40,48)(H,41,45)(H,46,47)/t33-,34+,37+/m0/s1.

What are the key properties of 8-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]anilino]-8-oxooctanoic acid?

8-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]anilino]-8-oxooctanoic acid has a molecular weight of 684.83 g/mol, XLogP of 5.52, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]anilino]-8-oxooctanoic acid is sourced from PubChem (CID 6679187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).