[(2S)-1-[3-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-5-phenyl-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate

C42H46N4O7 — CID 6681402

About [(2S)-1-[3-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-5-phenyl-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate

[(2S)-1-[3-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-5-phenyl-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate (PubChem CID 6681402) has the molecular formula C42H46N4O7 and a molecular weight of 718.85 g/mol. Its IUPAC name is [(2S)-1-[3-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-5-phenyl-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate.

Molecular Properties

• Compound Name: [(2S)-1-[3-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-5-phenyl-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate
• PubChem CID: 6681402
• Molecular Formula: C42H46N4O7
• Molecular Weight: 718.85 g/mol
• Exact Mass: 718.34
• IUPAC Name: [(2S)-1-[3-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-5-phenyl-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate
• SMILES: CC(=O)O[C@@H](C)C(=O)Nc1cccc(C2O[C@H](CN3CCC4(CC3)C(=O)NCN4c3ccccc3)[C@@H](c3ccccc3)[C@H](c3ccc(CO)cc3)O2)c1
• InChI: InChI=1S/C42H46N4O7/c1-28(51-29(2)48)39(49)44-34-13-9-12-33(24-34)40-52-36(37(31-10-5-3-6-11-31)38(53-40)32-18-16-30(26-47)17-19-32)25-45-22-20-42(21-23-45)41(50)43-27-46(42)35-14-7-4-8-15-35/h3-19,24,28,36-38,40,47H,20-23,25-27H2,1-2H3,(H,43,50)(H,44,49)/t28-,36+,37+,38-,40?/m0/s1
• InChIKey: YSJKVYOYTKODNX-AXDRFRQTSA-N
• XLogP: 5.44
• TPSA: 129.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.85
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[3-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-5-phenyl-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate?

The IUPAC name of [(2S)-1-[3-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-5-phenyl-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate (CID 6681402) is [(2S)-1-[3-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-5-phenyl-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate.

What is the SMILES notation for [(2S)-1-[3-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-5-phenyl-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate?

The canonical SMILES for [(2S)-1-[3-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-5-phenyl-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate is CC(=O)O[C@@H](C)C(=O)Nc1cccc(C2O[C@H](CN3CCC4(CC3)C(=O)NCN4c3ccccc3)[C@@H](c3ccccc3)[C@H](c3ccc(CO)cc3)O2)c1.

What is the InChIKey of [(2S)-1-[3-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-5-phenyl-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate?

The InChIKey is YSJKVYOYTKODNX-AXDRFRQTSA-N. The full InChI is InChI=1S/C42H46N4O7/c1-28(51-29(2)48)39(49)44-34-13-9-12-33(24-34)40-52-36(37(31-10-5-3-6-11-31)38(53-40)32-18-16-30(26-47)17-19-32)25-45-22-20-42(21-23-45)41(50)43-27-46(42)35-14-7-4-8-15-35/h3-19,24,28,36-38,40,47H,20-23,25-27H2,1-2H3,(H,43,50)(H,44,49)/t28-,36+,37+,38-,40?/m0/s1.

What are the key properties of [(2S)-1-[3-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-5-phenyl-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate?

[(2S)-1-[3-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-5-phenyl-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate has a molecular weight of 718.85 g/mol, XLogP of 5.44, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[3-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-5-phenyl-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate is sourced from PubChem (CID 6681402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).