2-[(4-acetamidophenyl)sulfonyl-[4-[[4-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexanoylamino]phenyl]sulfonyl-(2-ethoxy-2-oxoethyl)amino]naphthalen-1-yl]amino]acetic acid

C49H48N6O15S2 — CID 167095749

IUPAC2-[(4-acetamidophenyl)sulfonyl-[4-[[4-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexanoylamino]phenyl]sulfonyl-(2-ethoxy-2-oxoethyl)amino]naphthalen-1-yl]amino]acetic acid
SMILESCCOC(=O)CN(c1ccc(N(CC(=O)O)S(=O)(=O)c2ccc(NC(C)=O)cc2)c2ccccc12)S(=O)(=O)c1ccc(NC(=O)CCCCCOc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1
InChIInChI=1S/C49H48N6O15S2/c1-3-69-45(61)29-54(39-24-23-38(35-10-6-7-11-36(35)39)53(28-44(59)60)71(65,66)33-19-15-31(16-20-33)50-30(2)56)72(67,68)34-21-17-32(18-22-34)51-42(57)14-5-4-8-27-70-41-13-9-12-37-46(41)49(64)55(48(37)63)40-25-26-43(58)52-47(40)62/h6-7,9-13,15-24,40H,3-5,8,14,25-29H2,1-2H3,(H,50,56)(H,51,57)(H,59,60)(H,52,58,62)
InChIKeyZQPURZFOFRNVNK-UHFFFAOYSA-N
MW1025.08 g/mol
LogP4.82
Rot. Bonds21

About 2-[(4-acetamidophenyl)sulfonyl-[4-[[4-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexanoylamino]phenyl]sulfonyl-(2-ethoxy-2-oxoethyl)amino]naphthalen-1-yl]amino]acetic acid

2-[(4-acetamidophenyl)sulfonyl-[4-[[4-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexanoylamino]phenyl]sulfonyl-(2-ethoxy-2-oxoethyl)amino]naphthalen-1-yl]amino]acetic acid (PubChem CID 167095749) has the molecular formula C49H48N6O15S2 and a molecular weight of 1025.08 g/mol. Its IUPAC name is 2-[(4-acetamidophenyl)sulfonyl-[4-[[4-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexanoylamino]phenyl]sulfonyl-(2-ethoxy-2-oxoethyl)amino]naphthalen-1-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[(4-acetamidophenyl)sulfonyl-[4-[[4-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexanoylamino]phenyl]sulfonyl-(2-ethoxy-2-oxoethyl)amino]naphthalen-1-yl]amino]acetic acid
PubChem CID167095749
Molecular FormulaC49H48N6O15S2
Molecular Weight1025.08 g/mol
Exact Mass1024.26
IUPAC Name2-[(4-acetamidophenyl)sulfonyl-[4-[[4-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexanoylamino]phenyl]sulfonyl-(2-ethoxy-2-oxoethyl)amino]naphthalen-1-yl]amino]acetic acid
SMILESCCOC(=O)CN(c1ccc(N(CC(=O)O)S(=O)(=O)c2ccc(NC(C)=O)cc2)c2ccccc12)S(=O)(=O)c1ccc(NC(=O)CCCCCOc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1
InChIInChI=1S/C49H48N6O15S2/c1-3-69-45(61)29-54(39-24-23-38(35-10-6-7-11-36(35)39)53(28-44(59)60)71(65,66)33-19-15-31(16-20-33)50-30(2)56)72(67,68)34-21-17-32(18-22-34)51-42(57)14-5-4-8-27-70-41-13-9-12-37-46(41)49(64)55(48(37)63)40-25-26-43(58)52-47(40)62/h6-7,9-13,15-24,40H,3-5,8,14,25-29H2,1-2H3,(H,50,56)(H,51,57)(H,59,60)(H,52,58,62)
InChIKeyZQPURZFOFRNVNK-UHFFFAOYSA-N
XLogP4.82
TPSA289.34 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001025.08
LogP ≤ 54.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-[(4-acetamidophenyl)sulfonyl-[4-[[4-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexanoylamino]phenyl]sulfonyl-(2-ethoxy-2-oxoethyl)amino]naphthalen-1-yl]amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(4-acetamidophenyl)sulfonyl-[4-[[4-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexanoylamino]phenyl]sulfonyl-(2-ethoxy-2-oxoethyl)amino]naphthalen-1-yl]amino]acetic acid?
The IUPAC name of 2-[(4-acetamidophenyl)sulfonyl-[4-[[4-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexanoylamino]phenyl]sulfonyl-(2-ethoxy-2-oxoethyl)amino]naphthalen-1-yl]amino]acetic acid (CID 167095749) is 2-[(4-acetamidophenyl)sulfonyl-[4-[[4-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexanoylamino]phenyl]sulfonyl-(2-ethoxy-2-oxoethyl)amino]naphthalen-1-yl]amino]acetic acid.
What is the SMILES notation for 2-[(4-acetamidophenyl)sulfonyl-[4-[[4-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexanoylamino]phenyl]sulfonyl-(2-ethoxy-2-oxoethyl)amino]naphthalen-1-yl]amino]acetic acid?
The canonical SMILES for 2-[(4-acetamidophenyl)sulfonyl-[4-[[4-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexanoylamino]phenyl]sulfonyl-(2-ethoxy-2-oxoethyl)amino]naphthalen-1-yl]amino]acetic acid is CCOC(=O)CN(c1ccc(N(CC(=O)O)S(=O)(=O)c2ccc(NC(C)=O)cc2)c2ccccc12)S(=O)(=O)c1ccc(NC(=O)CCCCCOc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1.
What is the InChIKey of 2-[(4-acetamidophenyl)sulfonyl-[4-[[4-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexanoylamino]phenyl]sulfonyl-(2-ethoxy-2-oxoethyl)amino]naphthalen-1-yl]amino]acetic acid?
The InChIKey is ZQPURZFOFRNVNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H48N6O15S2/c1-3-69-45(61)29-54(39-24-23-38(35-10-6-7-11-36(35)39)53(28-44(59)60)71(65,66)33-19-15-31(16-20-33)50-30(2)56)72(67,68)34-21-17-32(18-22-34)51-42(57)14-5-4-8-27-70-41-13-9-12-37-46(41)49(64)55(48(37)63)40-25-26-43(58)52-47(40)62/h6-7,9-13,15-24,40H,3-5,8,14,25-29H2,1-2H3,(H,50,56)(H,51,57)(H,59,60)(H,52,58,62).
What are the key properties of 2-[(4-acetamidophenyl)sulfonyl-[4-[[4-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexanoylamino]phenyl]sulfonyl-(2-ethoxy-2-oxoethyl)amino]naphthalen-1-yl]amino]acetic acid?
2-[(4-acetamidophenyl)sulfonyl-[4-[[4-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexanoylamino]phenyl]sulfonyl-(2-ethoxy-2-oxoethyl)amino]naphthalen-1-yl]amino]acetic acid has a molecular weight of 1025.08 g/mol, XLogP of 4.82, 21 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-acetamidophenyl)sulfonyl-[4-[[4-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexanoylamino]phenyl]sulfonyl-(2-ethoxy-2-oxoethyl)amino]naphthalen-1-yl]amino]acetic acid is sourced from PubChem (CID 167095749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).