N-(2-amino-4-fluorophenyl)-4-[5-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]pentanoylamino]benzamide

C33H32FN7O7 — CID 162652027

IUPACN-(2-amino-4-fluorophenyl)-4-[5-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]pentanoylamino]benzamide
SMILESNc1cc(F)ccc1NC(=O)c1ccc(NC(=O)CCCCNC(=O)CNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1
InChIInChI=1S/C33H32FN7O7/c34-19-9-12-23(22(35)16-19)39-30(45)18-7-10-20(11-8-18)38-26(42)6-1-2-15-36-28(44)17-37-24-5-3-4-21-29(24)33(48)41(32(21)47)25-13-14-27(43)40-31(25)46/h3-5,7-12,16,25,37H,1-2,6,13-15,17,35H2,(H,36,44)(H,38,42)(H,39,45)(H,40,43,46)
InChIKeyAMBNMDIPGZXRRW-UHFFFAOYSA-N
MW657.66 g/mol
LogP2.40
Rot. Bonds12

About N-(2-amino-4-fluorophenyl)-4-[5-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]pentanoylamino]benzamide

N-(2-amino-4-fluorophenyl)-4-[5-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]pentanoylamino]benzamide (PubChem CID 162652027) has the molecular formula C33H32FN7O7 and a molecular weight of 657.66 g/mol. Its IUPAC name is N-(2-amino-4-fluorophenyl)-4-[5-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]pentanoylamino]benzamide.

Molecular Properties

Compound NameN-(2-amino-4-fluorophenyl)-4-[5-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]pentanoylamino]benzamide
PubChem CID162652027
Molecular FormulaC33H32FN7O7
Molecular Weight657.66 g/mol
Exact Mass657.23
IUPAC NameN-(2-amino-4-fluorophenyl)-4-[5-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]pentanoylamino]benzamide
SMILESNc1cc(F)ccc1NC(=O)c1ccc(NC(=O)CCCCNC(=O)CNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1
InChIInChI=1S/C33H32FN7O7/c34-19-9-12-23(22(35)16-19)39-30(45)18-7-10-20(11-8-18)38-26(42)6-1-2-15-36-28(44)17-37-24-5-3-4-21-29(24)33(48)41(32(21)47)25-13-14-27(43)40-31(25)46/h3-5,7-12,16,25,37H,1-2,6,13-15,17,35H2,(H,36,44)(H,38,42)(H,39,45)(H,40,43,46)
InChIKeyAMBNMDIPGZXRRW-UHFFFAOYSA-N
XLogP2.40
TPSA208.90 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.66
LogP ≤ 52.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-amino-4-fluorophenyl)-4-[5-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]pentanoylamino]benzamide?
The IUPAC name of N-(2-amino-4-fluorophenyl)-4-[5-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]pentanoylamino]benzamide (CID 162652027) is N-(2-amino-4-fluorophenyl)-4-[5-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]pentanoylamino]benzamide.
What is the SMILES notation for N-(2-amino-4-fluorophenyl)-4-[5-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]pentanoylamino]benzamide?
The canonical SMILES for N-(2-amino-4-fluorophenyl)-4-[5-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]pentanoylamino]benzamide is Nc1cc(F)ccc1NC(=O)c1ccc(NC(=O)CCCCNC(=O)CNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1.
What is the InChIKey of N-(2-amino-4-fluorophenyl)-4-[5-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]pentanoylamino]benzamide?
The InChIKey is AMBNMDIPGZXRRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32FN7O7/c34-19-9-12-23(22(35)16-19)39-30(45)18-7-10-20(11-8-18)38-26(42)6-1-2-15-36-28(44)17-37-24-5-3-4-21-29(24)33(48)41(32(21)47)25-13-14-27(43)40-31(25)46/h3-5,7-12,16,25,37H,1-2,6,13-15,17,35H2,(H,36,44)(H,38,42)(H,39,45)(H,40,43,46).
What are the key properties of N-(2-amino-4-fluorophenyl)-4-[5-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]pentanoylamino]benzamide?
N-(2-amino-4-fluorophenyl)-4-[5-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]pentanoylamino]benzamide has a molecular weight of 657.66 g/mol, XLogP of 2.40, 12 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-4-fluorophenyl)-4-[5-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]pentanoylamino]benzamide is sourced from PubChem (CID 162652027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).