2-[[2-[3-[[5-(2-aminoanilino)-5-oxopentanoyl]amino]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid

C36H37N3O7S — CID 5173982

About 2-[[2-[3-[[5-(2-aminoanilino)-5-oxopentanoyl]amino]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid

2-[[2-[3-[[5-(2-aminoanilino)-5-oxopentanoyl]amino]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (PubChem CID 5173982) has the molecular formula C36H37N3O7S and a molecular weight of 655.77 g/mol. Its IUPAC name is 2-[[2-[3-[[5-(2-aminoanilino)-5-oxopentanoyl]amino]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[[2-[3-[[5-(2-aminoanilino)-5-oxopentanoyl]amino]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
• PubChem CID: 5173982
• Molecular Formula: C36H37N3O7S
• Molecular Weight: 655.77 g/mol
• Exact Mass: 655.24
• IUPAC Name: 2-[[2-[3-[[5-(2-aminoanilino)-5-oxopentanoyl]amino]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
• SMILES: Nc1ccccc1NC(=O)CCCC(=O)Nc1cccc(C2OC(CSc3ccccc3C(=O)O)CC(c3ccc(CO)cc3)O2)c1
• InChI: InChI=1S/C36H37N3O7S/c37-29-10-2-3-11-30(29)39-34(42)14-6-13-33(41)38-26-8-5-7-25(19-26)36-45-27(22-47-32-12-4-1-9-28(32)35(43)44)20-31(46-36)24-17-15-23(21-40)16-18-24/h1-5,7-12,15-19,27,31,36,40H,6,13-14,20-22,37H2,(H,38,41)(H,39,42)(H,43,44)
• InChIKey: UDOMHADGYBANME-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 160.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.77
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3-[[5-(2-aminoanilino)-5-oxopentanoyl]amino]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

The IUPAC name of 2-[[2-[3-[[5-(2-aminoanilino)-5-oxopentanoyl]amino]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (CID 5173982) is 2-[[2-[3-[[5-(2-aminoanilino)-5-oxopentanoyl]amino]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

What is the SMILES notation for 2-[[2-[3-[[5-(2-aminoanilino)-5-oxopentanoyl]amino]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

The canonical SMILES for 2-[[2-[3-[[5-(2-aminoanilino)-5-oxopentanoyl]amino]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is Nc1ccccc1NC(=O)CCCC(=O)Nc1cccc(C2OC(CSc3ccccc3C(=O)O)CC(c3ccc(CO)cc3)O2)c1.

What is the InChIKey of 2-[[2-[3-[[5-(2-aminoanilino)-5-oxopentanoyl]amino]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

The InChIKey is UDOMHADGYBANME-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N3O7S/c37-29-10-2-3-11-30(29)39-34(42)14-6-13-33(41)38-26-8-5-7-25(19-26)36-45-27(22-47-32-12-4-1-9-28(32)35(43)44)20-31(46-36)24-17-15-23(21-40)16-18-24/h1-5,7-12,15-19,27,31,36,40H,6,13-14,20-22,37H2,(H,38,41)(H,39,42)(H,43,44).

What are the key properties of 2-[[2-[3-[[5-(2-aminoanilino)-5-oxopentanoyl]amino]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

2-[[2-[3-[[5-(2-aminoanilino)-5-oxopentanoyl]amino]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid has a molecular weight of 655.77 g/mol, XLogP of 6.54, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[3-[[5-(2-aminoanilino)-5-oxopentanoyl]amino]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is sourced from PubChem (CID 5173982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).