tert-butyl 2-amino-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]pentanoate;hydrochloride

C23H39ClN4O5S — CID 139211087

About tert-butyl 2-amino-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]pentanoate;hydrochloride

tert-butyl 2-amino-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]pentanoate;hydrochloride (PubChem CID 139211087) has the molecular formula C23H39ClN4O5S and a molecular weight of 519.11 g/mol. Its IUPAC name is tert-butyl 2-amino-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]pentanoate;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl 2-amino-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]pentanoate;hydrochloride
• PubChem CID: 139211087
• Molecular Formula: C23H39ClN4O5S
• Molecular Weight: 519.11 g/mol
• Exact Mass: 518.23
• IUPAC Name: tert-butyl 2-amino-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]pentanoate;hydrochloride
• SMILES: Cc1c(C)c(S(=O)(=O)N/C(N)=N/CCCC(N)C(=O)OC(C)(C)C)c(C)c2c1OC(C)(C)C2.Cl
• InChI: InChI=1S/C23H38N4O5S.ClH/c1-13-14(2)19(15(3)16-12-23(7,8)31-18(13)16)33(29,30)27-21(25)26-11-9-10-17(24)20(28)32-22(4,5)6;/h17H,9-12,24H2,1-8H3,(H3,25,26,27);1H
• InChIKey: WKCFBQLFXPHSBQ-UHFFFAOYSA-N
• XLogP: 2.79
• TPSA: 146.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.11
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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 tert-butyl 2-amino-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]pentanoate;hydrochloride?

The IUPAC name of tert-butyl 2-amino-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]pentanoate;hydrochloride (CID 139211087) is tert-butyl 2-amino-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]pentanoate;hydrochloride.

What is the SMILES notation for tert-butyl 2-amino-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]pentanoate;hydrochloride?

The canonical SMILES for tert-butyl 2-amino-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]pentanoate;hydrochloride is Cc1c(C)c(S(=O)(=O)N/C(N)=N/CCCC(N)C(=O)OC(C)(C)C)c(C)c2c1OC(C)(C)C2.Cl.

What is the InChIKey of tert-butyl 2-amino-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]pentanoate;hydrochloride?

The InChIKey is WKCFBQLFXPHSBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4O5S.ClH/c1-13-14(2)19(15(3)16-12-23(7,8)31-18(13)16)33(29,30)27-21(25)26-11-9-10-17(24)20(28)32-22(4,5)6;/h17H,9-12,24H2,1-8H3,(H3,25,26,27);1H.

What are the key properties of tert-butyl 2-amino-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]pentanoate;hydrochloride?

tert-butyl 2-amino-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]pentanoate;hydrochloride has a molecular weight of 519.11 g/mol, XLogP of 2.79, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-amino-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]pentanoate;hydrochloride is sourced from PubChem (CID 139211087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).