[(2S)-1-[[3-(dibenzofuran-2-ylsulfonylamino)-2-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]-(oxomethylidene)-pyridin-4-ylazanium

C27H27N4O6S+ — CID 20585989

About [(2S)-1-[[3-(dibenzofuran-2-ylsulfonylamino)-2-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]-(oxomethylidene)-pyridin-4-ylazanium

[(2S)-1-[[3-(dibenzofuran-2-ylsulfonylamino)-2-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]-(oxomethylidene)-pyridin-4-ylazanium (PubChem CID 20585989) has the molecular formula C27H27N4O6S+ and a molecular weight of 535.60 g/mol. Its IUPAC name is [(2S)-1-[[3-(dibenzofuran-2-ylsulfonylamino)-2-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]-(oxomethylidene)-pyridin-4-ylazanium.

Molecular Properties

• Compound Name: [(2S)-1-[[3-(dibenzofuran-2-ylsulfonylamino)-2-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]-(oxomethylidene)-pyridin-4-ylazanium
• PubChem CID: 20585989
• Molecular Formula: C27H27N4O6S+
• Molecular Weight: 535.60 g/mol
• Exact Mass: 535.16
• IUPAC Name: [(2S)-1-[[3-(dibenzofuran-2-ylsulfonylamino)-2-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]-(oxomethylidene)-pyridin-4-ylazanium
• SMILES: CC(C)C[C@@H](C(=O)NCC(=O)CNS(=O)(=O)c1ccc2oc3ccccc3c2c1)[N+](=C=O)c1ccncc1
• InChI: InChI=1S/C27H26N4O6S/c1-18(2)13-24(31(17-32)19-9-11-28-12-10-19)27(34)29-15-20(33)16-30-38(35,36)21-7-8-26-23(14-21)22-5-3-4-6-25(22)37-26/h3-12,14,18,24,30H,13,15-16H2,1-2H3/p+1/t24-/m0/s1
• InChIKey: NARORBGQMSHVBJ-DEOSSOPVSA-O
• XLogP: 3.04
• TPSA: 138.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.60
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[3-(dibenzofuran-2-ylsulfonylamino)-2-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]-(oxomethylidene)-pyridin-4-ylazanium?

The IUPAC name of [(2S)-1-[[3-(dibenzofuran-2-ylsulfonylamino)-2-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]-(oxomethylidene)-pyridin-4-ylazanium (CID 20585989) is [(2S)-1-[[3-(dibenzofuran-2-ylsulfonylamino)-2-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]-(oxomethylidene)-pyridin-4-ylazanium.

What is the SMILES notation for [(2S)-1-[[3-(dibenzofuran-2-ylsulfonylamino)-2-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]-(oxomethylidene)-pyridin-4-ylazanium?

The canonical SMILES for [(2S)-1-[[3-(dibenzofuran-2-ylsulfonylamino)-2-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]-(oxomethylidene)-pyridin-4-ylazanium is CC(C)C[C@@H](C(=O)NCC(=O)CNS(=O)(=O)c1ccc2oc3ccccc3c2c1)[N+](=C=O)c1ccncc1.

What is the InChIKey of [(2S)-1-[[3-(dibenzofuran-2-ylsulfonylamino)-2-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]-(oxomethylidene)-pyridin-4-ylazanium?

The InChIKey is NARORBGQMSHVBJ-DEOSSOPVSA-O. The full InChI is InChI=1S/C27H26N4O6S/c1-18(2)13-24(31(17-32)19-9-11-28-12-10-19)27(34)29-15-20(33)16-30-38(35,36)21-7-8-26-23(14-21)22-5-3-4-6-25(22)37-26/h3-12,14,18,24,30H,13,15-16H2,1-2H3/p+1/t24-/m0/s1.

What are the key properties of [(2S)-1-[[3-(dibenzofuran-2-ylsulfonylamino)-2-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]-(oxomethylidene)-pyridin-4-ylazanium?

[(2S)-1-[[3-(dibenzofuran-2-ylsulfonylamino)-2-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]-(oxomethylidene)-pyridin-4-ylazanium has a molecular weight of 535.60 g/mol, XLogP of 3.04, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[3-(dibenzofuran-2-ylsulfonylamino)-2-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]-(oxomethylidene)-pyridin-4-ylazanium is sourced from PubChem (CID 20585989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).