(2S)-6-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

C25H40N4O7S — CID 118222313

About (2S)-6-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

(2S)-6-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (PubChem CID 118222313) has the molecular formula C25H40N4O7S and a molecular weight of 540.68 g/mol. Its IUPAC name is (2S)-6-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
• PubChem CID: 118222313
• Molecular Formula: C25H40N4O7S
• Molecular Weight: 540.68 g/mol
• Exact Mass: 540.26
• IUPAC Name: (2S)-6-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
• SMILES: Cc1c(C)c(S(=O)(=O)N/C(N)=N/CCCC[C@H](NC(=O)OC(C)(C)C)C(=O)O)c(C)c2c1OC(C)(C)C2
• InChI: InChI=1S/C25H40N4O7S/c1-14-15(2)20(16(3)17-13-25(7,8)35-19(14)17)37(33,34)29-22(26)27-12-10-9-11-18(21(30)31)28-23(32)36-24(4,5)6/h18H,9-13H2,1-8H3,(H,28,32)(H,30,31)(H3,26,27,29)/t18-/m0/s1
• InChIKey: MIWMYCCTWAWPSZ-SFHVURJKSA-N
• XLogP: 3.07
• TPSA: 169.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.68
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	4
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 (2S)-6-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?

The IUPAC name of (2S)-6-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (CID 118222313) is (2S)-6-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.

What is the SMILES notation for (2S)-6-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?

The canonical SMILES for (2S)-6-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is Cc1c(C)c(S(=O)(=O)N/C(N)=N/CCCC[C@H](NC(=O)OC(C)(C)C)C(=O)O)c(C)c2c1OC(C)(C)C2.

What is the InChIKey of (2S)-6-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?

The InChIKey is MIWMYCCTWAWPSZ-SFHVURJKSA-N. The full InChI is InChI=1S/C25H40N4O7S/c1-14-15(2)20(16(3)17-13-25(7,8)35-19(14)17)37(33,34)29-22(26)27-12-10-9-11-18(21(30)31)28-23(32)36-24(4,5)6/h18H,9-13H2,1-8H3,(H,28,32)(H,30,31)(H3,26,27,29)/t18-/m0/s1.

What are the key properties of (2S)-6-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?

(2S)-6-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid has a molecular weight of 540.68 g/mol, XLogP of 3.07, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is sourced from PubChem (CID 118222313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).