3-[[1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-3-sulfopropan-2-yl]amino]-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfopropanoyl]amino]-3-oxopropane-1-sulfonic acid

C28H30N4O17S3 — CID 88564207

About 3-[[1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-3-sulfopropan-2-yl]amino]-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfopropanoyl]amino]-3-oxopropane-1-sulfonic acid

3-[[1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-3-sulfopropan-2-yl]amino]-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfopropanoyl]amino]-3-oxopropane-1-sulfonic acid (PubChem CID 88564207) has the molecular formula C28H30N4O17S3 and a molecular weight of 790.76 g/mol. Its IUPAC name is 3-[[1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-3-sulfopropan-2-yl]amino]-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfopropanoyl]amino]-3-oxopropane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[[1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-3-sulfopropan-2-yl]amino]-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfopropanoyl]amino]-3-oxopropane-1-sulfonic acid
• PubChem CID: 88564207
• Molecular Formula: C28H30N4O17S3
• Molecular Weight: 790.76 g/mol
• Exact Mass: 790.08
• IUPAC Name: 3-[[1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-3-sulfopropan-2-yl]amino]-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfopropanoyl]amino]-3-oxopropane-1-sulfonic acid
• SMILES: O=C(NC(CS(=O)(=O)O)C(=O)NC(CS(=O)(=O)O)C(=O)NC(CS(=O)(=O)O)C(=O)ON1C(=O)CCC1=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C28H30N4O17S3/c33-23-9-10-24(34)32(23)49-27(37)22(14-52(45,46)47)30-25(35)20(12-50(39,40)41)29-26(36)21(13-51(42,43)44)31-28(38)48-11-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-8,19-22H,9-14H2,(H,29,36)(H,30,35)(H,31,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)
• InChIKey: YNVUEIIPTCJPNW-UHFFFAOYSA-N
• XLogP: -1.87
• TPSA: 323.32 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	790.76
LogP ≤ 5	-1.87
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-3-sulfopropan-2-yl]amino]-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfopropanoyl]amino]-3-oxopropane-1-sulfonic acid?

The IUPAC name of 3-[[1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-3-sulfopropan-2-yl]amino]-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfopropanoyl]amino]-3-oxopropane-1-sulfonic acid (CID 88564207) is 3-[[1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-3-sulfopropan-2-yl]amino]-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfopropanoyl]amino]-3-oxopropane-1-sulfonic acid.

What is the SMILES notation for 3-[[1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-3-sulfopropan-2-yl]amino]-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfopropanoyl]amino]-3-oxopropane-1-sulfonic acid?

The canonical SMILES for 3-[[1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-3-sulfopropan-2-yl]amino]-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfopropanoyl]amino]-3-oxopropane-1-sulfonic acid is O=C(NC(CS(=O)(=O)O)C(=O)NC(CS(=O)(=O)O)C(=O)NC(CS(=O)(=O)O)C(=O)ON1C(=O)CCC1=O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of 3-[[1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-3-sulfopropan-2-yl]amino]-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfopropanoyl]amino]-3-oxopropane-1-sulfonic acid?

The InChIKey is YNVUEIIPTCJPNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O17S3/c33-23-9-10-24(34)32(23)49-27(37)22(14-52(45,46)47)30-25(35)20(12-50(39,40)41)29-26(36)21(13-51(42,43)44)31-28(38)48-11-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-8,19-22H,9-14H2,(H,29,36)(H,30,35)(H,31,38)(H,39,40,41)(H,42,43,44)(H,45,46,47).

What are the key properties of 3-[[1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-3-sulfopropan-2-yl]amino]-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfopropanoyl]amino]-3-oxopropane-1-sulfonic acid?

3-[[1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-3-sulfopropan-2-yl]amino]-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfopropanoyl]amino]-3-oxopropane-1-sulfonic acid has a molecular weight of 790.76 g/mol, XLogP of -1.87, 15 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-3-sulfopropan-2-yl]amino]-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfopropanoyl]amino]-3-oxopropane-1-sulfonic acid is sourced from PubChem (CID 88564207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).