2-[[2-[3-[3-[[[8-(2-aminoanilino)-8-oxooctanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid

C46H49N3O7S — CID 5140187

About 2-[[2-[3-[3-[[[8-(2-aminoanilino)-8-oxooctanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid

2-[[2-[3-[3-[[[8-(2-aminoanilino)-8-oxooctanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (PubChem CID 5140187) has the molecular formula C46H49N3O7S and a molecular weight of 787.98 g/mol. Its IUPAC name is 2-[[2-[3-[3-[[[8-(2-aminoanilino)-8-oxooctanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[[2-[3-[3-[[[8-(2-aminoanilino)-8-oxooctanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
• PubChem CID: 5140187
• Molecular Formula: C46H49N3O7S
• Molecular Weight: 787.98 g/mol
• Exact Mass: 787.33
• IUPAC Name: 2-[[2-[3-[3-[[[8-(2-aminoanilino)-8-oxooctanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
• SMILES: Nc1ccccc1NC(=O)CCCCCCC(=O)NCc1cccc(-c2cccc(C3OC(CSc4ccccc4C(=O)O)CC(c4ccc(CO)cc4)O3)c2)c1
• InChI: InChI=1S/C46H49N3O7S/c47-39-16-6-7-17-40(39)49-44(52)20-4-2-1-3-19-43(51)48-28-32-11-9-12-34(25-32)35-13-10-14-36(26-35)46-55-37(30-57-42-18-8-5-15-38(42)45(53)54)27-41(56-46)33-23-21-31(29-50)22-24-33/h5-18,21-26,37,41,46,50H,1-4,19-20,27-30,47H2,(H,48,51)(H,49,52)(H,53,54)
• InChIKey: YPXQDEFWUYVYQY-UHFFFAOYSA-N
• XLogP: 9.06
• TPSA: 160.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.98
LogP ≤ 5	9.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3-[3-[[[8-(2-aminoanilino)-8-oxooctanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

The IUPAC name of 2-[[2-[3-[3-[[[8-(2-aminoanilino)-8-oxooctanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (CID 5140187) is 2-[[2-[3-[3-[[[8-(2-aminoanilino)-8-oxooctanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

What is the SMILES notation for 2-[[2-[3-[3-[[[8-(2-aminoanilino)-8-oxooctanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

The canonical SMILES for 2-[[2-[3-[3-[[[8-(2-aminoanilino)-8-oxooctanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is Nc1ccccc1NC(=O)CCCCCCC(=O)NCc1cccc(-c2cccc(C3OC(CSc4ccccc4C(=O)O)CC(c4ccc(CO)cc4)O3)c2)c1.

What is the InChIKey of 2-[[2-[3-[3-[[[8-(2-aminoanilino)-8-oxooctanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

The InChIKey is YPXQDEFWUYVYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H49N3O7S/c47-39-16-6-7-17-40(39)49-44(52)20-4-2-1-3-19-43(51)48-28-32-11-9-12-34(25-32)35-13-10-14-36(26-35)46-55-37(30-57-42-18-8-5-15-38(42)45(53)54)27-41(56-46)33-23-21-31(29-50)22-24-33/h5-18,21-26,37,41,46,50H,1-4,19-20,27-30,47H2,(H,48,51)(H,49,52)(H,53,54).

What are the key properties of 2-[[2-[3-[3-[[[8-(2-aminoanilino)-8-oxooctanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

2-[[2-[3-[3-[[[8-(2-aminoanilino)-8-oxooctanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid has a molecular weight of 787.98 g/mol, XLogP of 9.06, 18 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[3-[3-[[[8-(2-aminoanilino)-8-oxooctanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is sourced from PubChem (CID 5140187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).