2-amino-3-[4-(2-aminoethylsulfamoyl)-3-sulfamoyl-2-(tetrazolidin-5-yl)phenyl]-N-[(2S)-2-amino-3-hydroxypropyl]benzamide

C19H30N10O6S2 — CID 139269255

About 2-amino-3-[4-(2-aminoethylsulfamoyl)-3-sulfamoyl-2-(tetrazolidin-5-yl)phenyl]-N-[(2S)-2-amino-3-hydroxypropyl]benzamide

2-amino-3-[4-(2-aminoethylsulfamoyl)-3-sulfamoyl-2-(tetrazolidin-5-yl)phenyl]-N-[(2S)-2-amino-3-hydroxypropyl]benzamide (PubChem CID 139269255) has the molecular formula C19H30N10O6S2 and a molecular weight of 558.65 g/mol. Its IUPAC name is 2-amino-3-[4-(2-aminoethylsulfamoyl)-3-sulfamoyl-2-(tetrazolidin-5-yl)phenyl]-N-[(2S)-2-amino-3-hydroxypropyl]benzamide.

Molecular Properties

• Compound Name: 2-amino-3-[4-(2-aminoethylsulfamoyl)-3-sulfamoyl-2-(tetrazolidin-5-yl)phenyl]-N-[(2S)-2-amino-3-hydroxypropyl]benzamide
• PubChem CID: 139269255
• Molecular Formula: C19H30N10O6S2
• Molecular Weight: 558.65 g/mol
• Exact Mass: 558.18
• IUPAC Name: 2-amino-3-[4-(2-aminoethylsulfamoyl)-3-sulfamoyl-2-(tetrazolidin-5-yl)phenyl]-N-[(2S)-2-amino-3-hydroxypropyl]benzamide
• SMILES: NCCNS(=O)(=O)c1ccc(-c2cccc(C(=O)NC[C@H](N)CO)c2N)c(C2NNNN2)c1S(N)(=O)=O
• InChI: InChI=1S/C19H30N10O6S2/c20-6-7-25-37(34,35)14-5-4-11(15(17(14)36(23,32)33)18-26-28-29-27-18)12-2-1-3-13(16(12)22)19(31)24-8-10(21)9-30/h1-5,10,18,25-30H,6-9,20-22H2,(H,24,31)(H2,23,32,33)/t10-/m0/s1
• InChIKey: WYHWFXZMKFOJHF-JTQLQIEISA-N
• XLogP: -4.01
• TPSA: 281.84 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	558.65
LogP ≤ 5	-4.01
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-(2-aminoethylsulfamoyl)-3-sulfamoyl-2-(tetrazolidin-5-yl)phenyl]-N-[(2S)-2-amino-3-hydroxypropyl]benzamide?

The IUPAC name of 2-amino-3-[4-(2-aminoethylsulfamoyl)-3-sulfamoyl-2-(tetrazolidin-5-yl)phenyl]-N-[(2S)-2-amino-3-hydroxypropyl]benzamide (CID 139269255) is 2-amino-3-[4-(2-aminoethylsulfamoyl)-3-sulfamoyl-2-(tetrazolidin-5-yl)phenyl]-N-[(2S)-2-amino-3-hydroxypropyl]benzamide.

What is the SMILES notation for 2-amino-3-[4-(2-aminoethylsulfamoyl)-3-sulfamoyl-2-(tetrazolidin-5-yl)phenyl]-N-[(2S)-2-amino-3-hydroxypropyl]benzamide?

The canonical SMILES for 2-amino-3-[4-(2-aminoethylsulfamoyl)-3-sulfamoyl-2-(tetrazolidin-5-yl)phenyl]-N-[(2S)-2-amino-3-hydroxypropyl]benzamide is NCCNS(=O)(=O)c1ccc(-c2cccc(C(=O)NC[C@H](N)CO)c2N)c(C2NNNN2)c1S(N)(=O)=O.

What is the InChIKey of 2-amino-3-[4-(2-aminoethylsulfamoyl)-3-sulfamoyl-2-(tetrazolidin-5-yl)phenyl]-N-[(2S)-2-amino-3-hydroxypropyl]benzamide?

The InChIKey is WYHWFXZMKFOJHF-JTQLQIEISA-N. The full InChI is InChI=1S/C19H30N10O6S2/c20-6-7-25-37(34,35)14-5-4-11(15(17(14)36(23,32)33)18-26-28-29-27-18)12-2-1-3-13(16(12)22)19(31)24-8-10(21)9-30/h1-5,10,18,25-30H,6-9,20-22H2,(H,24,31)(H2,23,32,33)/t10-/m0/s1.

What are the key properties of 2-amino-3-[4-(2-aminoethylsulfamoyl)-3-sulfamoyl-2-(tetrazolidin-5-yl)phenyl]-N-[(2S)-2-amino-3-hydroxypropyl]benzamide?

2-amino-3-[4-(2-aminoethylsulfamoyl)-3-sulfamoyl-2-(tetrazolidin-5-yl)phenyl]-N-[(2S)-2-amino-3-hydroxypropyl]benzamide has a molecular weight of 558.65 g/mol, XLogP of -4.01, 11 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-[4-(2-aminoethylsulfamoyl)-3-sulfamoyl-2-(tetrazolidin-5-yl)phenyl]-N-[(2S)-2-amino-3-hydroxypropyl]benzamide is sourced from PubChem (CID 139269255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).