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

C46H44N6O10S — CID 166151849

IUPAC2-[[4-[3-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]piperazin-1-yl]propoxy]phenyl]sulfonylamino]-4-(4-methylnaphthalen-1-yl)benzoic acid
SMILESCc1ccc(-c2ccc(C(=O)O)c(NS(=O)(=O)c3ccc(OCCCN4CCN(C(=O)CNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3)c2)c2ccccc12
InChIInChI=1S/C46H44N6O10S/c1-28-10-16-33(34-7-3-2-6-32(28)34)29-11-17-35(46(58)59)38(26-29)49-63(60,61)31-14-12-30(13-15-31)62-25-5-20-50-21-23-51(24-22-50)41(54)27-47-37-9-4-8-36-42(37)45(57)52(44(36)56)39-18-19-40(53)48-43(39)55/h2-4,6-17,26,39,47,49H,5,18-25,27H2,1H3,(H,58,59)(H,48,53,55)
InChIKeyVIPCTTLWOSNOCD-UHFFFAOYSA-N
MW872.96 g/mol
LogP4.74
Rot. Bonds14

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

2-[[4-[3-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]piperazin-1-yl]propoxy]phenyl]sulfonylamino]-4-(4-methylnaphthalen-1-yl)benzoic acid (PubChem CID 166151849) has the molecular formula C46H44N6O10S and a molecular weight of 872.96 g/mol. Its IUPAC name is 2-[[4-[3-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]piperazin-1-yl]propoxy]phenyl]sulfonylamino]-4-(4-methylnaphthalen-1-yl)benzoic acid.

Molecular Properties

Compound Name2-[[4-[3-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]piperazin-1-yl]propoxy]phenyl]sulfonylamino]-4-(4-methylnaphthalen-1-yl)benzoic acid
PubChem CID166151849
Molecular FormulaC46H44N6O10S
Molecular Weight872.96 g/mol
Exact Mass872.28
IUPAC Name2-[[4-[3-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]piperazin-1-yl]propoxy]phenyl]sulfonylamino]-4-(4-methylnaphthalen-1-yl)benzoic acid
SMILESCc1ccc(-c2ccc(C(=O)O)c(NS(=O)(=O)c3ccc(OCCCN4CCN(C(=O)CNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3)c2)c2ccccc12
InChIInChI=1S/C46H44N6O10S/c1-28-10-16-33(34-7-3-2-6-32(28)34)29-11-17-35(46(58)59)38(26-29)49-63(60,61)31-14-12-30(13-15-31)62-25-5-20-50-21-23-51(24-22-50)41(54)27-47-37-9-4-8-36-42(37)45(57)52(44(36)56)39-18-19-40(53)48-43(39)55/h2-4,6-17,26,39,47,49H,5,18-25,27H2,1H3,(H,58,59)(H,48,53,55)
InChIKeyVIPCTTLWOSNOCD-UHFFFAOYSA-N
XLogP4.74
TPSA211.83 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500872.96
LogP ≤ 54.74
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-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]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-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]piperazin-1-yl]propoxy]phenyl]sulfonylamino]-4-(4-methylnaphthalen-1-yl)benzoic acid?
The IUPAC name of 2-[[4-[3-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]piperazin-1-yl]propoxy]phenyl]sulfonylamino]-4-(4-methylnaphthalen-1-yl)benzoic acid (CID 166151849) is 2-[[4-[3-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]piperazin-1-yl]propoxy]phenyl]sulfonylamino]-4-(4-methylnaphthalen-1-yl)benzoic acid.
What is the SMILES notation for 2-[[4-[3-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]piperazin-1-yl]propoxy]phenyl]sulfonylamino]-4-(4-methylnaphthalen-1-yl)benzoic acid?
The canonical SMILES for 2-[[4-[3-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]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(C(=O)CNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3)c2)c2ccccc12.
What is the InChIKey of 2-[[4-[3-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]piperazin-1-yl]propoxy]phenyl]sulfonylamino]-4-(4-methylnaphthalen-1-yl)benzoic acid?
The InChIKey is VIPCTTLWOSNOCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H44N6O10S/c1-28-10-16-33(34-7-3-2-6-32(28)34)29-11-17-35(46(58)59)38(26-29)49-63(60,61)31-14-12-30(13-15-31)62-25-5-20-50-21-23-51(24-22-50)41(54)27-47-37-9-4-8-36-42(37)45(57)52(44(36)56)39-18-19-40(53)48-43(39)55/h2-4,6-17,26,39,47,49H,5,18-25,27H2,1H3,(H,58,59)(H,48,53,55).
What are the key properties of 2-[[4-[3-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]piperazin-1-yl]propoxy]phenyl]sulfonylamino]-4-(4-methylnaphthalen-1-yl)benzoic acid?
2-[[4-[3-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]piperazin-1-yl]propoxy]phenyl]sulfonylamino]-4-(4-methylnaphthalen-1-yl)benzoic acid has a molecular weight of 872.96 g/mol, XLogP of 4.74, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]piperazin-1-yl]propoxy]phenyl]sulfonylamino]-4-(4-methylnaphthalen-1-yl)benzoic acid is sourced from PubChem (CID 166151849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).