2-[[4-[3-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]piperazin-1-yl]propoxy]phenyl]sulfonylamino]-4-(4-methylnaphthalen-1-yl)benzoic acid

C47H48N6O9S — CID 166152686

IUPAC2-[[4-[3-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]piperazin-1-yl]propoxy]phenyl]sulfonylamino]-4-(4-methylnaphthalen-1-yl)benzoic acid
SMILESCc1ccc(-c2ccc(C(=O)O)c(NS(=O)(=O)c3ccc(OCCCN4CCN(CCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3)c2)c2ccccc12
InChIInChI=1S/C47H48N6O9S/c1-30-11-17-35(36-8-3-2-7-34(30)36)31-12-18-37(47(58)59)40(29-31)50-63(60,61)33-15-13-32(14-16-33)62-28-6-23-52-26-24-51(25-27-52)22-5-21-48-39-10-4-9-38-43(39)46(57)53(45(38)56)41-19-20-42(54)49-44(41)55/h2-4,7-18,29,41,48,50H,5-6,19-28H2,1H3,(H,58,59)(H,49,54,55)
InChIKeyXGYGJBLFVMYHCD-UHFFFAOYSA-N
MW873.00 g/mol
LogP5.60
Rot. Bonds16

About 2-[[4-[3-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]piperazin-1-yl]propoxy]phenyl]sulfonylamino]-4-(4-methylnaphthalen-1-yl)benzoic acid

2-[[4-[3-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]piperazin-1-yl]propoxy]phenyl]sulfonylamino]-4-(4-methylnaphthalen-1-yl)benzoic acid (PubChem CID 166152686) has the molecular formula C47H48N6O9S and a molecular weight of 873.00 g/mol. Its IUPAC name is 2-[[4-[3-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]piperazin-1-yl]propoxy]phenyl]sulfonylamino]-4-(4-methylnaphthalen-1-yl)benzoic acid.

Molecular Properties

Compound Name2-[[4-[3-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]piperazin-1-yl]propoxy]phenyl]sulfonylamino]-4-(4-methylnaphthalen-1-yl)benzoic acid
PubChem CID166152686
Molecular FormulaC47H48N6O9S
Molecular Weight873.00 g/mol
Exact Mass872.32
IUPAC Name2-[[4-[3-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]piperazin-1-yl]propoxy]phenyl]sulfonylamino]-4-(4-methylnaphthalen-1-yl)benzoic acid
SMILESCc1ccc(-c2ccc(C(=O)O)c(NS(=O)(=O)c3ccc(OCCCN4CCN(CCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3)c2)c2ccccc12
InChIInChI=1S/C47H48N6O9S/c1-30-11-17-35(36-8-3-2-7-34(30)36)31-12-18-37(47(58)59)40(29-31)50-63(60,61)33-15-13-32(14-16-33)62-28-6-23-52-26-24-51(25-27-52)22-5-21-48-39-10-4-9-38-43(39)46(57)53(45(38)56)41-19-20-42(54)49-44(41)55/h2-4,7-18,29,41,48,50H,5-6,19-28H2,1H3,(H,58,59)(H,49,54,55)
InChIKeyXGYGJBLFVMYHCD-UHFFFAOYSA-N
XLogP5.60
TPSA194.76 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500873.00
LogP ≤ 55.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[[4-[3-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]piperazin-1-yl]propoxy]phenyl]sulfonylamino]-4-(4-methylnaphthalen-1-yl)benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]piperazin-1-yl]propoxy]phenyl]sulfonylamino]-4-(4-methylnaphthalen-1-yl)benzoic acid?
The IUPAC name of 2-[[4-[3-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]piperazin-1-yl]propoxy]phenyl]sulfonylamino]-4-(4-methylnaphthalen-1-yl)benzoic acid (CID 166152686) is 2-[[4-[3-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]piperazin-1-yl]propoxy]phenyl]sulfonylamino]-4-(4-methylnaphthalen-1-yl)benzoic acid.
What is the SMILES notation for 2-[[4-[3-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]piperazin-1-yl]propoxy]phenyl]sulfonylamino]-4-(4-methylnaphthalen-1-yl)benzoic acid?
The canonical SMILES for 2-[[4-[3-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]piperazin-1-yl]propoxy]phenyl]sulfonylamino]-4-(4-methylnaphthalen-1-yl)benzoic acid is Cc1ccc(-c2ccc(C(=O)O)c(NS(=O)(=O)c3ccc(OCCCN4CCN(CCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3)c2)c2ccccc12.
What is the InChIKey of 2-[[4-[3-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]piperazin-1-yl]propoxy]phenyl]sulfonylamino]-4-(4-methylnaphthalen-1-yl)benzoic acid?
The InChIKey is XGYGJBLFVMYHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H48N6O9S/c1-30-11-17-35(36-8-3-2-7-34(30)36)31-12-18-37(47(58)59)40(29-31)50-63(60,61)33-15-13-32(14-16-33)62-28-6-23-52-26-24-51(25-27-52)22-5-21-48-39-10-4-9-38-43(39)46(57)53(45(38)56)41-19-20-42(54)49-44(41)55/h2-4,7-18,29,41,48,50H,5-6,19-28H2,1H3,(H,58,59)(H,49,54,55).
What are the key properties of 2-[[4-[3-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]piperazin-1-yl]propoxy]phenyl]sulfonylamino]-4-(4-methylnaphthalen-1-yl)benzoic acid?
2-[[4-[3-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]piperazin-1-yl]propoxy]phenyl]sulfonylamino]-4-(4-methylnaphthalen-1-yl)benzoic acid has a molecular weight of 873.00 g/mol, XLogP of 5.60, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]piperazin-1-yl]propoxy]phenyl]sulfonylamino]-4-(4-methylnaphthalen-1-yl)benzoic acid is sourced from PubChem (CID 166152686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).