6-[[3-[4-[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]-6-oxohexanoic acid

C44H50N4O7 — CID 4030413

About 6-[[3-[4-[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]-6-oxohexanoic acid

6-[[3-[4-[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]-6-oxohexanoic acid (PubChem CID 4030413) has the molecular formula C44H50N4O7 and a molecular weight of 746.90 g/mol. Its IUPAC name is 6-[[3-[4-[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]-6-oxohexanoic acid.

Molecular Properties

• Compound Name: 6-[[3-[4-[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]-6-oxohexanoic acid
• PubChem CID: 4030413
• Molecular Formula: C44H50N4O7
• Molecular Weight: 746.90 g/mol
• Exact Mass: 746.37
• IUPAC Name: 6-[[3-[4-[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]-6-oxohexanoic acid
• SMILES: O=C(O)CCCCC(=O)NCc1cccc(-c2ccc(C3OC(CN4CCC5(CC4)C(=O)NCN5c4ccccc4)CC(c4ccc(CO)cc4)O3)cc2)c1
• InChI: InChI=1S/C44H50N4O7/c49-29-31-13-15-34(16-14-31)39-26-38(28-47-23-21-44(22-24-47)43(53)46-30-48(44)37-9-2-1-3-10-37)54-42(55-39)35-19-17-33(18-20-35)36-8-6-7-32(25-36)27-45-40(50)11-4-5-12-41(51)52/h1-3,6-10,13-20,25,38-39,42,49H,4-5,11-12,21-24,26-30H2,(H,45,50)(H,46,53)(H,51,52)
• InChIKey: YMYSUDFUHBCXQF-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 140.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.90
LogP ≤ 5	6.08
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 6-[[3-[4-[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]-6-oxohexanoic acid?

The IUPAC name of 6-[[3-[4-[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]-6-oxohexanoic acid (CID 4030413) is 6-[[3-[4-[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]-6-oxohexanoic acid.

What is the SMILES notation for 6-[[3-[4-[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]-6-oxohexanoic acid?

The canonical SMILES for 6-[[3-[4-[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]-6-oxohexanoic acid is O=C(O)CCCCC(=O)NCc1cccc(-c2ccc(C3OC(CN4CCC5(CC4)C(=O)NCN5c4ccccc4)CC(c4ccc(CO)cc4)O3)cc2)c1.

What is the InChIKey of 6-[[3-[4-[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]-6-oxohexanoic acid?

The InChIKey is YMYSUDFUHBCXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H50N4O7/c49-29-31-13-15-34(16-14-31)39-26-38(28-47-23-21-44(22-24-47)43(53)46-30-48(44)37-9-2-1-3-10-37)54-42(55-39)35-19-17-33(18-20-35)36-8-6-7-32(25-36)27-45-40(50)11-4-5-12-41(51)52/h1-3,6-10,13-20,25,38-39,42,49H,4-5,11-12,21-24,26-30H2,(H,45,50)(H,46,53)(H,51,52).

What are the key properties of 6-[[3-[4-[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]-6-oxohexanoic acid?

6-[[3-[4-[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]-6-oxohexanoic acid has a molecular weight of 746.90 g/mol, XLogP of 6.08, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[3-[4-[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]-6-oxohexanoic acid is sourced from PubChem (CID 4030413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).