8-[[3-[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]phenyl]phenyl]methylamino]-8-oxooctanoic acid

C46H54N4O7 — CID 6679211

About 8-[[3-[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]phenyl]phenyl]methylamino]-8-oxooctanoic acid

8-[[3-[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]phenyl]phenyl]methylamino]-8-oxooctanoic acid (PubChem CID 6679211) has the molecular formula C46H54N4O7 and a molecular weight of 774.96 g/mol. Its IUPAC name is 8-[[3-[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]phenyl]phenyl]methylamino]-8-oxooctanoic acid.

Molecular Properties

• Compound Name: 8-[[3-[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]phenyl]phenyl]methylamino]-8-oxooctanoic acid
• PubChem CID: 6679211
• Molecular Formula: C46H54N4O7
• Molecular Weight: 774.96 g/mol
• Exact Mass: 774.40
• IUPAC Name: 8-[[3-[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]phenyl]phenyl]methylamino]-8-oxooctanoic acid
• SMILES: O=C(O)CCCCCCC(=O)NCc1cccc(-c2ccc([C@@H]3O[C@H](CN4CCC5(CC4)C(=O)NCN5c4ccccc4)C[C@H](c4ccc(CO)cc4)O3)cc2)c1
• InChI: InChI=1S/C46H54N4O7/c51-31-33-15-17-36(18-16-33)41-28-40(30-49-25-23-46(24-26-49)45(55)48-32-50(46)39-11-4-3-5-12-39)56-44(57-41)37-21-19-35(20-22-37)38-10-8-9-34(27-38)29-47-42(52)13-6-1-2-7-14-43(53)54/h3-5,8-12,15-22,27,40-41,44,51H,1-2,6-7,13-14,23-26,28-32H2,(H,47,52)(H,48,55)(H,53,54)/t40-,41+,44+/m0/s1
• InChIKey: VNTOEPAVZJZLBS-XPPGXVBNSA-N
• XLogP: 6.86
• TPSA: 140.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.96
LogP ≤ 5	6.86
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-[[3-[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]phenyl]phenyl]methylamino]-8-oxooctanoic acid?

The IUPAC name of 8-[[3-[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]phenyl]phenyl]methylamino]-8-oxooctanoic acid (CID 6679211) is 8-[[3-[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]phenyl]phenyl]methylamino]-8-oxooctanoic acid.

What is the SMILES notation for 8-[[3-[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]phenyl]phenyl]methylamino]-8-oxooctanoic acid?

The canonical SMILES for 8-[[3-[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]phenyl]phenyl]methylamino]-8-oxooctanoic acid is O=C(O)CCCCCCC(=O)NCc1cccc(-c2ccc([C@@H]3O[C@H](CN4CCC5(CC4)C(=O)NCN5c4ccccc4)C[C@H](c4ccc(CO)cc4)O3)cc2)c1.

What is the InChIKey of 8-[[3-[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]phenyl]phenyl]methylamino]-8-oxooctanoic acid?

The InChIKey is VNTOEPAVZJZLBS-XPPGXVBNSA-N. The full InChI is InChI=1S/C46H54N4O7/c51-31-33-15-17-36(18-16-33)41-28-40(30-49-25-23-46(24-26-49)45(55)48-32-50(46)39-11-4-3-5-12-39)56-44(57-41)37-21-19-35(20-22-37)38-10-8-9-34(27-38)29-47-42(52)13-6-1-2-7-14-43(53)54/h3-5,8-12,15-22,27,40-41,44,51H,1-2,6-7,13-14,23-26,28-32H2,(H,47,52)(H,48,55)(H,53,54)/t40-,41+,44+/m0/s1.

What are the key properties of 8-[[3-[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]phenyl]phenyl]methylamino]-8-oxooctanoic acid?

8-[[3-[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]phenyl]phenyl]methylamino]-8-oxooctanoic acid has a molecular weight of 774.96 g/mol, XLogP of 6.86, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[3-[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]phenyl]phenyl]methylamino]-8-oxooctanoic acid is sourced from PubChem (CID 6679211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).