3-[5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carboxylic acid

C40H49N5O9S — CID 172640236

About 3-[5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carboxylic acid

3-[5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carboxylic acid (PubChem CID 172640236) has the molecular formula C40H49N5O9S and a molecular weight of 775.93 g/mol. Its IUPAC name is 3-[5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 3-[5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carboxylic acid
• PubChem CID: 172640236
• Molecular Formula: C40H49N5O9S
• Molecular Weight: 775.93 g/mol
• Exact Mass: 775.33
• IUPAC Name: 3-[5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carboxylic acid
• SMILES: Cc1c(C)c(S(=O)(=O)N/C(N)=N/CCCC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)N2C(C(=O)O)COC2(C)C)c(C)c2c1OC(C)(C)C2
• InChI: InChI=1S/C40H49N5O9S/c1-22-23(2)34(24(3)29-19-39(4,5)54-33(22)29)55(50,51)44-37(41)42-18-12-17-31(35(46)45-32(36(47)48)21-53-40(45,6)7)43-38(49)52-20-30-27-15-10-8-13-25(27)26-14-9-11-16-28(26)30/h8-11,13-16,30-32H,12,17-21H2,1-7H3,(H,43,49)(H,47,48)(H3,41,42,44)
• InChIKey: ZBQJWISHHYZRPX-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 198.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	775.93
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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-[5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carboxylic acid?

The IUPAC name of 3-[5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carboxylic acid (CID 172640236) is 3-[5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carboxylic acid.

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

The canonical SMILES for 3-[5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carboxylic acid is Cc1c(C)c(S(=O)(=O)N/C(N)=N/CCCC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)N2C(C(=O)O)COC2(C)C)c(C)c2c1OC(C)(C)C2.

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

The InChIKey is ZBQJWISHHYZRPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H49N5O9S/c1-22-23(2)34(24(3)29-19-39(4,5)54-33(22)29)55(50,51)44-37(41)42-18-12-17-31(35(46)45-32(36(47)48)21-53-40(45,6)7)43-38(49)52-20-30-27-15-10-8-13-25(27)26-14-9-11-16-28(26)30/h8-11,13-16,30-32H,12,17-21H2,1-7H3,(H,43,49)(H,47,48)(H3,41,42,44).

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

3-[5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carboxylic acid has a molecular weight of 775.93 g/mol, XLogP of 4.65, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carboxylic acid is sourced from PubChem (CID 172640236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).