4-[[3-[3-[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]-4-oxobutanoic acid

C42H46N4O7 — CID 5018049

About 4-[[3-[3-[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]-4-oxobutanoic acid

4-[[3-[3-[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]-4-oxobutanoic acid (PubChem CID 5018049) has the molecular formula C42H46N4O7 and a molecular weight of 718.85 g/mol. Its IUPAC name is 4-[[3-[3-[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]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[3-[3-[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]-4-oxobutanoic acid
• PubChem CID: 5018049
• Molecular Formula: C42H46N4O7
• Molecular Weight: 718.85 g/mol
• Exact Mass: 718.34
• IUPAC Name: 4-[[3-[3-[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]-4-oxobutanoic acid
• SMILES: O=C(O)CCC(=O)NCc1cccc(-c2cccc(C3OC(CN4CCC5(CC4)C(=O)NCN5c4ccccc4)CC(c4ccc(CO)cc4)O3)c2)c1
• InChI: InChI=1S/C42H46N4O7/c47-27-29-12-14-31(15-13-29)37-24-36(26-45-20-18-42(19-21-45)41(51)44-28-46(42)35-10-2-1-3-11-35)52-40(53-37)34-9-5-8-33(23-34)32-7-4-6-30(22-32)25-43-38(48)16-17-39(49)50/h1-15,22-23,36-37,40,47H,16-21,24-28H2,(H,43,48)(H,44,51)(H,49,50)
• InChIKey: ULVUWYYYJYVTOD-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 140.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.85
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[3-[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]-4-oxobutanoic acid?

The IUPAC name of 4-[[3-[3-[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]-4-oxobutanoic acid (CID 5018049) is 4-[[3-[3-[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]-4-oxobutanoic acid.

What is the SMILES notation for 4-[[3-[3-[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]-4-oxobutanoic acid?

The canonical SMILES for 4-[[3-[3-[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]-4-oxobutanoic acid is O=C(O)CCC(=O)NCc1cccc(-c2cccc(C3OC(CN4CCC5(CC4)C(=O)NCN5c4ccccc4)CC(c4ccc(CO)cc4)O3)c2)c1.

What is the InChIKey of 4-[[3-[3-[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]-4-oxobutanoic acid?

The InChIKey is ULVUWYYYJYVTOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46N4O7/c47-27-29-12-14-31(15-13-29)37-24-36(26-45-20-18-42(19-21-45)41(51)44-28-46(42)35-10-2-1-3-11-35)52-40(53-37)34-9-5-8-33(23-34)32-7-4-6-30(22-32)25-43-38(48)16-17-39(49)50/h1-15,22-23,36-37,40,47H,16-21,24-28H2,(H,43,48)(H,44,51)(H,49,50).

What are the key properties of 4-[[3-[3-[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]-4-oxobutanoic acid?

4-[[3-[3-[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]-4-oxobutanoic acid has a molecular weight of 718.85 g/mol, XLogP of 5.30, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[3-[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]-4-oxobutanoic acid is sourced from PubChem (CID 5018049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).