(2,5-dioxopyrrolidin-1-yl) 6-[[6-amino-9-(2-formylphenyl)-3-iminoxanthen-4-yl]sulfonylamino]hexanoate

C30H28N4O8S — CID 89041567

About (2,5-dioxopyrrolidin-1-yl) 6-[[6-amino-9-(2-formylphenyl)-3-iminoxanthen-4-yl]sulfonylamino]hexanoate

(2,5-dioxopyrrolidin-1-yl) 6-[[6-amino-9-(2-formylphenyl)-3-iminoxanthen-4-yl]sulfonylamino]hexanoate (PubChem CID 89041567) has the molecular formula C30H28N4O8S and a molecular weight of 604.64 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 6-[[6-amino-9-(2-formylphenyl)-3-iminoxanthen-4-yl]sulfonylamino]hexanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 6-[[6-amino-9-(2-formylphenyl)-3-iminoxanthen-4-yl]sulfonylamino]hexanoate
• PubChem CID: 89041567
• Molecular Formula: C30H28N4O8S
• Molecular Weight: 604.64 g/mol
• Exact Mass: 604.16
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 6-[[6-amino-9-(2-formylphenyl)-3-iminoxanthen-4-yl]sulfonylamino]hexanoate
• SMILES: [H]/N=c1\ccc2c(-c3ccccc3C=O)c3ccc(N)cc3oc-2c1S(=O)(=O)NCCCCCC(=O)ON1C(=O)CCC1=O
• InChI: InChI=1S/C30H28N4O8S/c31-19-9-10-21-24(16-19)41-29-22(28(21)20-7-4-3-6-18(20)17-35)11-12-23(32)30(29)43(39,40)33-15-5-1-2-8-27(38)42-34-25(36)13-14-26(34)37/h3-4,6-7,9-12,16-17,32-33H,1-2,5,8,13-15,31H2/b32-23+
• InChIKey: SFUGMYZGRQVAMZ-AWSUPERCSA-N
• XLogP: 3.52
• TPSA: 189.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.64
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[[6-amino-9-(2-formylphenyl)-3-iminoxanthen-4-yl]sulfonylamino]hexanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[[6-amino-9-(2-formylphenyl)-3-iminoxanthen-4-yl]sulfonylamino]hexanoate (CID 89041567) is (2,5-dioxopyrrolidin-1-yl) 6-[[6-amino-9-(2-formylphenyl)-3-iminoxanthen-4-yl]sulfonylamino]hexanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 6-[[6-amino-9-(2-formylphenyl)-3-iminoxanthen-4-yl]sulfonylamino]hexanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 6-[[6-amino-9-(2-formylphenyl)-3-iminoxanthen-4-yl]sulfonylamino]hexanoate is [H]/N=c1\ccc2c(-c3ccccc3C=O)c3ccc(N)cc3oc-2c1S(=O)(=O)NCCCCCC(=O)ON1C(=O)CCC1=O.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 6-[[6-amino-9-(2-formylphenyl)-3-iminoxanthen-4-yl]sulfonylamino]hexanoate?

The InChIKey is SFUGMYZGRQVAMZ-AWSUPERCSA-N. The full InChI is InChI=1S/C30H28N4O8S/c31-19-9-10-21-24(16-19)41-29-22(28(21)20-7-4-3-6-18(20)17-35)11-12-23(32)30(29)43(39,40)33-15-5-1-2-8-27(38)42-34-25(36)13-14-26(34)37/h3-4,6-7,9-12,16-17,32-33H,1-2,5,8,13-15,31H2/b32-23+.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 6-[[6-amino-9-(2-formylphenyl)-3-iminoxanthen-4-yl]sulfonylamino]hexanoate?

(2,5-dioxopyrrolidin-1-yl) 6-[[6-amino-9-(2-formylphenyl)-3-iminoxanthen-4-yl]sulfonylamino]hexanoate has a molecular weight of 604.64 g/mol, XLogP of 3.52, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 6-[[6-amino-9-(2-formylphenyl)-3-iminoxanthen-4-yl]sulfonylamino]hexanoate is sourced from PubChem (CID 89041567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).