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

C20H32N4O5S — CID 59105869

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

(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(methylamino)pentanoic acid (PubChem CID 59105869) has the molecular formula C20H32N4O5S and a molecular weight of 440.57 g/mol. Its IUPAC name is (2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(methylamino)pentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(methylamino)pentanoic acid
• PubChem CID: 59105869
• Molecular Formula: C20H32N4O5S
• Molecular Weight: 440.57 g/mol
• Exact Mass: 440.21
• IUPAC Name: (2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(methylamino)pentanoic acid
• SMILES: CN[C@@H](CCC/N=C(\N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2)C(=O)O
• InChI: InChI=1S/C20H32N4O5S/c1-11-12(2)17(13(3)14-10-20(4,5)29-16(11)14)30(27,28)24-19(21)23-9-7-8-15(22-6)18(25)26/h15,22H,7-10H2,1-6H3,(H,25,26)(H3,21,23,24)/t15-/m0/s1
• InChIKey: NYCSUKXJKPTYOU-HNNXBMFYSA-N
• XLogP: 1.37
• TPSA: 143.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.57
LogP ≤ 5	1.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(methylamino)pentanoic acid?

The IUPAC name of (2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(methylamino)pentanoic acid (CID 59105869) is (2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(methylamino)pentanoic acid.

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

The canonical SMILES for (2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(methylamino)pentanoic acid is CN[C@@H](CCC/N=C(\N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2)C(=O)O.

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

The InChIKey is NYCSUKXJKPTYOU-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H32N4O5S/c1-11-12(2)17(13(3)14-10-20(4,5)29-16(11)14)30(27,28)24-19(21)23-9-7-8-15(22-6)18(25)26/h15,22H,7-10H2,1-6H3,(H,25,26)(H3,21,23,24)/t15-/m0/s1.

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

(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(methylamino)pentanoic acid has a molecular weight of 440.57 g/mol, XLogP of 1.37, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(methylamino)pentanoic acid is sourced from PubChem (CID 59105869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).