3-[4-[2-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]ethoxy]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C40H44N4O8S — CID 174237806

About 3-[4-[2-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]ethoxy]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

3-[4-[2-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]ethoxy]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 174237806) has the molecular formula C40H44N4O8S and a molecular weight of 740.88 g/mol. Its IUPAC name is 3-[4-[2-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]ethoxy]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]ethoxy]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
• PubChem CID: 174237806
• Molecular Formula: C40H44N4O8S
• Molecular Weight: 740.88 g/mol
• Exact Mass: 740.29
• IUPAC Name: 3-[4-[2-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]ethoxy]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
• SMILES: Cc1c(C)c(S(=O)(=O)N/C(N)=N/CCOc2ccc(CC(NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)cc2)c(C)c2c1OC(C)(C)C2
• InChI: InChI=1S/C40H44N4O8S/c1-23-24(2)36(25(3)32-21-40(4,5)52-35(23)32)53(48,49)44-38(41)42-18-19-50-27-16-14-26(15-17-27)20-34(37(45)46)43-39(47)51-22-33-30-12-8-6-10-28(30)29-11-7-9-13-31(29)33/h6-17,33-34H,18-22H2,1-5H3,(H,43,47)(H,45,46)(H3,41,42,44)
• InChIKey: HWDBNMXJOIPWLJ-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 178.64 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	740.88
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]ethoxy]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

The IUPAC name of 3-[4-[2-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]ethoxy]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 174237806) is 3-[4-[2-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]ethoxy]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

What is the SMILES notation for 3-[4-[2-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]ethoxy]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

The canonical SMILES for 3-[4-[2-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]ethoxy]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is Cc1c(C)c(S(=O)(=O)N/C(N)=N/CCOc2ccc(CC(NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)cc2)c(C)c2c1OC(C)(C)C2.

What is the InChIKey of 3-[4-[2-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]ethoxy]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

The InChIKey is HWDBNMXJOIPWLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44N4O8S/c1-23-24(2)36(25(3)32-21-40(4,5)52-35(23)32)53(48,49)44-38(41)42-18-19-50-27-16-14-26(15-17-27)20-34(37(45)46)43-39(47)51-22-33-30-12-8-6-10-28(30)29-11-7-9-13-31(29)33/h6-17,33-34H,18-22H2,1-5H3,(H,43,47)(H,45,46)(H3,41,42,44).

What are the key properties of 3-[4-[2-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]ethoxy]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

3-[4-[2-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]ethoxy]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 740.88 g/mol, XLogP of 5.53, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]ethoxy]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 174237806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).