2-[(3-acetyloxypyren-1-yl)sulfonylamino]-3-[3-(2-methylprop-2-enoylamino)propylamino]-3-oxopropane-1-sulfonic acid

C28H29N3O9S2 — CID 59562252

About 2-[(3-acetyloxypyren-1-yl)sulfonylamino]-3-[3-(2-methylprop-2-enoylamino)propylamino]-3-oxopropane-1-sulfonic acid

2-[(3-acetyloxypyren-1-yl)sulfonylamino]-3-[3-(2-methylprop-2-enoylamino)propylamino]-3-oxopropane-1-sulfonic acid (PubChem CID 59562252) has the molecular formula C28H29N3O9S2 and a molecular weight of 615.69 g/mol. Its IUPAC name is 2-[(3-acetyloxypyren-1-yl)sulfonylamino]-3-[3-(2-methylprop-2-enoylamino)propylamino]-3-oxopropane-1-sulfonic acid.

Molecular Properties

• Compound Name: 2-[(3-acetyloxypyren-1-yl)sulfonylamino]-3-[3-(2-methylprop-2-enoylamino)propylamino]-3-oxopropane-1-sulfonic acid
• PubChem CID: 59562252
• Molecular Formula: C28H29N3O9S2
• Molecular Weight: 615.69 g/mol
• Exact Mass: 615.13
• IUPAC Name: 2-[(3-acetyloxypyren-1-yl)sulfonylamino]-3-[3-(2-methylprop-2-enoylamino)propylamino]-3-oxopropane-1-sulfonic acid
• SMILES: C=C(C)C(=O)NCCCNC(=O)C(CS(=O)(=O)O)NS(=O)(=O)c1cc(OC(C)=O)c2ccc3cccc4ccc1c2c34
• InChI: InChI=1S/C28H29N3O9S2/c1-16(2)27(33)29-12-5-13-30-28(34)22(15-41(35,36)37)31-42(38,39)24-14-23(40-17(3)32)20-10-8-18-6-4-7-19-9-11-21(24)26(20)25(18)19/h4,6-11,14,22,31H,1,5,12-13,15H2,2-3H3,(H,29,33)(H,30,34)(H,35,36,37)
• InChIKey: LNGUDVFUTXWVSU-UHFFFAOYSA-N
• XLogP: 2.24
• TPSA: 185.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.69
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3-acetyloxypyren-1-yl)sulfonylamino]-3-[3-(2-methylprop-2-enoylamino)propylamino]-3-oxopropane-1-sulfonic acid?

The IUPAC name of 2-[(3-acetyloxypyren-1-yl)sulfonylamino]-3-[3-(2-methylprop-2-enoylamino)propylamino]-3-oxopropane-1-sulfonic acid (CID 59562252) is 2-[(3-acetyloxypyren-1-yl)sulfonylamino]-3-[3-(2-methylprop-2-enoylamino)propylamino]-3-oxopropane-1-sulfonic acid.

What is the SMILES notation for 2-[(3-acetyloxypyren-1-yl)sulfonylamino]-3-[3-(2-methylprop-2-enoylamino)propylamino]-3-oxopropane-1-sulfonic acid?

The canonical SMILES for 2-[(3-acetyloxypyren-1-yl)sulfonylamino]-3-[3-(2-methylprop-2-enoylamino)propylamino]-3-oxopropane-1-sulfonic acid is C=C(C)C(=O)NCCCNC(=O)C(CS(=O)(=O)O)NS(=O)(=O)c1cc(OC(C)=O)c2ccc3cccc4ccc1c2c34.

What is the InChIKey of 2-[(3-acetyloxypyren-1-yl)sulfonylamino]-3-[3-(2-methylprop-2-enoylamino)propylamino]-3-oxopropane-1-sulfonic acid?

The InChIKey is LNGUDVFUTXWVSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O9S2/c1-16(2)27(33)29-12-5-13-30-28(34)22(15-41(35,36)37)31-42(38,39)24-14-23(40-17(3)32)20-10-8-18-6-4-7-19-9-11-21(24)26(20)25(18)19/h4,6-11,14,22,31H,1,5,12-13,15H2,2-3H3,(H,29,33)(H,30,34)(H,35,36,37).

What are the key properties of 2-[(3-acetyloxypyren-1-yl)sulfonylamino]-3-[3-(2-methylprop-2-enoylamino)propylamino]-3-oxopropane-1-sulfonic acid?

2-[(3-acetyloxypyren-1-yl)sulfonylamino]-3-[3-(2-methylprop-2-enoylamino)propylamino]-3-oxopropane-1-sulfonic acid has a molecular weight of 615.69 g/mol, XLogP of 2.24, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-acetyloxypyren-1-yl)sulfonylamino]-3-[3-(2-methylprop-2-enoylamino)propylamino]-3-oxopropane-1-sulfonic acid is sourced from PubChem (CID 59562252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).