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

C19H31N4O5S+ — CID 7408374

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

(2S)-5-[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]azaniumyl-2-azaniumylpentanoate (PubChem CID 7408374) has the molecular formula C19H31N4O5S+ and a molecular weight of 427.55 g/mol. Its IUPAC name is (2S)-5-[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]azaniumyl-2-azaniumylpentanoate.

Molecular Properties

• Compound Name: (2S)-5-[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]azaniumyl-2-azaniumylpentanoate
• PubChem CID: 7408374
• Molecular Formula: C19H31N4O5S+
• Molecular Weight: 427.55 g/mol
• Exact Mass: 427.20
• IUPAC Name: (2S)-5-[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]azaniumyl-2-azaniumylpentanoate
• SMILES: Cc1c(C)c(S(=O)(=O)N/C(N)=[NH+]/CCC[C@H]([NH3+])C(=O)[O-])c(C)c2c1OC(C)(C)C2
• InChI: InChI=1S/C19H30N4O5S/c1-10-11(2)16(12(3)13-9-19(4,5)28-15(10)13)29(26,27)23-18(21)22-8-6-7-14(20)17(24)25/h14H,6-9,20H2,1-5H3,(H,24,25)(H3,21,22,23)/p+1/t14-/m0/s1
• InChIKey: GVIXTVCDNCXXSH-AWEZNQCLSA-O
• XLogP: -2.86
• TPSA: 163.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.55
LogP ≤ 5	-2.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

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]azaniumyl-2-azaniumylpentanoate?

The IUPAC name of (2S)-5-[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]azaniumyl-2-azaniumylpentanoate (CID 7408374) is (2S)-5-[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]azaniumyl-2-azaniumylpentanoate.

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

The canonical SMILES for (2S)-5-[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]azaniumyl-2-azaniumylpentanoate is Cc1c(C)c(S(=O)(=O)N/C(N)=[NH+]/CCC[C@H]([NH3+])C(=O)[O-])c(C)c2c1OC(C)(C)C2.

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

The InChIKey is GVIXTVCDNCXXSH-AWEZNQCLSA-O. The full InChI is InChI=1S/C19H30N4O5S/c1-10-11(2)16(12(3)13-9-19(4,5)28-15(10)13)29(26,27)23-18(21)22-8-6-7-14(20)17(24)25/h14H,6-9,20H2,1-5H3,(H,24,25)(H3,21,22,23)/p+1/t14-/m0/s1.

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

(2S)-5-[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]azaniumyl-2-azaniumylpentanoate has a molecular weight of 427.55 g/mol, XLogP of -2.86, 7 rotatable bonds, 4 hydrogen bond donors, and 5 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]azaniumyl-2-azaniumylpentanoate is sourced from PubChem (CID 7408374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).