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

C43H43N3O7S — CID 4260758

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

2-[[2-[3-[3-[[[5-(2-aminoanilino)-5-oxopentanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (PubChem CID 4260758) has the molecular formula C43H43N3O7S and a molecular weight of 745.90 g/mol. Its IUPAC name is 2-[[2-[3-[3-[[[5-(2-aminoanilino)-5-oxopentanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[[2-[3-[3-[[[5-(2-aminoanilino)-5-oxopentanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
• PubChem CID: 4260758
• Molecular Formula: C43H43N3O7S
• Molecular Weight: 745.90 g/mol
• Exact Mass: 745.28
• IUPAC Name: 2-[[2-[3-[3-[[[5-(2-aminoanilino)-5-oxopentanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
• SMILES: Nc1ccccc1NC(=O)CCCC(=O)NCc1cccc(-c2cccc(C3OC(CSc4ccccc4C(=O)O)CC(c4ccc(CO)cc4)O3)c2)c1
• InChI: InChI=1S/C43H43N3O7S/c44-36-13-2-3-14-37(36)46-41(49)17-7-16-40(48)45-25-29-8-5-9-31(22-29)32-10-6-11-33(23-32)43-52-34(27-54-39-15-4-1-12-35(39)42(50)51)24-38(53-43)30-20-18-28(26-47)19-21-30/h1-6,8-15,18-23,34,38,43,47H,7,16-17,24-27,44H2,(H,45,48)(H,46,49)(H,50,51)
• InChIKey: VYRSEDHHIUOSBU-UHFFFAOYSA-N
• XLogP: 7.89
• TPSA: 160.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.90
LogP ≤ 5	7.89
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-[3-[[[5-(2-aminoanilino)-5-oxopentanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

The IUPAC name of 2-[[2-[3-[3-[[[5-(2-aminoanilino)-5-oxopentanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (CID 4260758) is 2-[[2-[3-[3-[[[5-(2-aminoanilino)-5-oxopentanoyl]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-[[[5-(2-aminoanilino)-5-oxopentanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

The canonical SMILES for 2-[[2-[3-[3-[[[5-(2-aminoanilino)-5-oxopentanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is Nc1ccccc1NC(=O)CCCC(=O)NCc1cccc(-c2cccc(C3OC(CSc4ccccc4C(=O)O)CC(c4ccc(CO)cc4)O3)c2)c1.

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

The InChIKey is VYRSEDHHIUOSBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H43N3O7S/c44-36-13-2-3-14-37(36)46-41(49)17-7-16-40(48)45-25-29-8-5-9-31(22-29)32-10-6-11-33(23-32)43-52-34(27-54-39-15-4-1-12-35(39)42(50)51)24-38(53-43)30-20-18-28(26-47)19-21-30/h1-6,8-15,18-23,34,38,43,47H,7,16-17,24-27,44H2,(H,45,48)(H,46,49)(H,50,51).

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

2-[[2-[3-[3-[[[5-(2-aminoanilino)-5-oxopentanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid has a molecular weight of 745.90 g/mol, XLogP of 7.89, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[3-[3-[[[5-(2-aminoanilino)-5-oxopentanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is sourced from PubChem (CID 4260758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).