5-[2-[2-[2-[[4-[[[9-cyclopentyl-2-[2-[(4-fluorosulfonylbenzoyl)amino]ethylamino]purin-6-yl]amino]methyl]benzoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate

C58H62FN11O10S — CID 10463952

About 5-[2-[2-[2-[[4-[[[9-cyclopentyl-2-[2-[(4-fluorosulfonylbenzoyl)amino]ethylamino]purin-6-yl]amino]methyl]benzoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate

5-[2-[2-[2-[[4-[[[9-cyclopentyl-2-[2-[(4-fluorosulfonylbenzoyl)amino]ethylamino]purin-6-yl]amino]methyl]benzoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate (PubChem CID 10463952) has the molecular formula C58H62FN11O10S and a molecular weight of 1124.27 g/mol. Its IUPAC name is 5-[2-[2-[2-[[4-[[[9-cyclopentyl-2-[2-[(4-fluorosulfonylbenzoyl)amino]ethylamino]purin-6-yl]amino]methyl]benzoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate.

Molecular Properties

• Compound Name: 5-[2-[2-[2-[[4-[[[9-cyclopentyl-2-[2-[(4-fluorosulfonylbenzoyl)amino]ethylamino]purin-6-yl]amino]methyl]benzoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
• PubChem CID: 10463952
• Molecular Formula: C58H62FN11O10S
• Molecular Weight: 1124.27 g/mol
• Exact Mass: 1123.44
• IUPAC Name: 5-[2-[2-[2-[[4-[[[9-cyclopentyl-2-[2-[(4-fluorosulfonylbenzoyl)amino]ethylamino]purin-6-yl]amino]methyl]benzoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
• SMILES: CN(C)c1ccc2c(-c3ccc(C(=O)NCCOCCOCCNC(=O)c4ccc(CNc5nc(NCCNC(=O)c6ccc(S(=O)(=O)F)cc6)nc6c5ncn6C5CCCC5)cc4)cc3C(=O)[O-])c3ccc(=[N+](C)C)cc-3oc2c1
• InChI: InChI=1S/C58H62FN11O10S/c1-68(2)41-16-21-45-48(32-41)80-49-33-42(69(3)4)17-22-46(49)50(45)44-20-15-39(31-47(44)57(74)75)56(73)62-26-28-79-30-29-78-27-25-61-55(72)37-11-9-36(10-12-37)34-64-52-51-53(70(35-65-51)40-7-5-6-8-40)67-58(66-52)63-24-23-60-54(71)38-13-18-43(19-14-38)81(59,76)77/h9-22,31-33,35,40H,5-8,23-30,34H2,1-4H3,(H5-,60,61,62,63,64,66,67,71,72,73,74,75)
• InChIKey: HRVYVSMSHCMKRQ-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 267.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 24
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1124.27
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[2-[[4-[[[9-cyclopentyl-2-[2-[(4-fluorosulfonylbenzoyl)amino]ethylamino]purin-6-yl]amino]methyl]benzoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate?

The IUPAC name of 5-[2-[2-[2-[[4-[[[9-cyclopentyl-2-[2-[(4-fluorosulfonylbenzoyl)amino]ethylamino]purin-6-yl]amino]methyl]benzoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate (CID 10463952) is 5-[2-[2-[2-[[4-[[[9-cyclopentyl-2-[2-[(4-fluorosulfonylbenzoyl)amino]ethylamino]purin-6-yl]amino]methyl]benzoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate.

What is the SMILES notation for 5-[2-[2-[2-[[4-[[[9-cyclopentyl-2-[2-[(4-fluorosulfonylbenzoyl)amino]ethylamino]purin-6-yl]amino]methyl]benzoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate?

The canonical SMILES for 5-[2-[2-[2-[[4-[[[9-cyclopentyl-2-[2-[(4-fluorosulfonylbenzoyl)amino]ethylamino]purin-6-yl]amino]methyl]benzoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate is CN(C)c1ccc2c(-c3ccc(C(=O)NCCOCCOCCNC(=O)c4ccc(CNc5nc(NCCNC(=O)c6ccc(S(=O)(=O)F)cc6)nc6c5ncn6C5CCCC5)cc4)cc3C(=O)[O-])c3ccc(=[N+](C)C)cc-3oc2c1.

What is the InChIKey of 5-[2-[2-[2-[[4-[[[9-cyclopentyl-2-[2-[(4-fluorosulfonylbenzoyl)amino]ethylamino]purin-6-yl]amino]methyl]benzoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate?

The InChIKey is HRVYVSMSHCMKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H62FN11O10S/c1-68(2)41-16-21-45-48(32-41)80-49-33-42(69(3)4)17-22-46(49)50(45)44-20-15-39(31-47(44)57(74)75)56(73)62-26-28-79-30-29-78-27-25-61-55(72)37-11-9-36(10-12-37)34-64-52-51-53(70(35-65-51)40-7-5-6-8-40)67-58(66-52)63-24-23-60-54(71)38-13-18-43(19-14-38)81(59,76)77/h9-22,31-33,35,40H,5-8,23-30,34H2,1-4H3,(H5-,60,61,62,63,64,66,67,71,72,73,74,75).

What are the key properties of 5-[2-[2-[2-[[4-[[[9-cyclopentyl-2-[2-[(4-fluorosulfonylbenzoyl)amino]ethylamino]purin-6-yl]amino]methyl]benzoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate?

5-[2-[2-[2-[[4-[[[9-cyclopentyl-2-[2-[(4-fluorosulfonylbenzoyl)amino]ethylamino]purin-6-yl]amino]methyl]benzoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate has a molecular weight of 1124.27 g/mol, XLogP of 5.23, 24 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[2-[2-[[4-[[[9-cyclopentyl-2-[2-[(4-fluorosulfonylbenzoyl)amino]ethylamino]purin-6-yl]amino]methyl]benzoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate is sourced from PubChem (CID 10463952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).