(2R)-N-[4-[1-[3-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]propanoyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide

C51H57FN6O11 — CID 166955736

IUPAC(2R)-N-[4-[1-[3-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]propanoyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
SMILESC[C@@H](C(=O)Nc1ccc(OC2CCN(C(=O)CCOCCOCCNC(=O)COc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)cc1)C1CCC(c2ccnc3ccc(F)cc23)CC1
InChIInChI=1S/C51H57FN6O11/c1-31(32-5-7-33(8-6-32)38-17-21-53-41-14-9-34(52)29-40(38)41)48(62)55-35-10-12-36(13-11-35)69-37-18-23-57(24-19-37)46(61)20-25-66-27-28-67-26-22-54-45(60)30-68-43-4-2-3-39-47(43)51(65)58(50(39)64)42-15-16-44(59)56-49(42)63/h2-4,9-14,17,21,29,31-33,37,42H,5-8,15-16,18-20,22-28,30H2,1H3,(H,54,60)(H,55,62)(H,56,59,63)/t31-,32?,33?,42?/m1/s1
InChIKeyARMSGRXHKZQMHE-BYIVWVSVSA-N
MW949.05 g/mol
LogP5.31
Rot. Bonds19

About (2R)-N-[4-[1-[3-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]propanoyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide

(2R)-N-[4-[1-[3-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]propanoyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide (PubChem CID 166955736) has the molecular formula C51H57FN6O11 and a molecular weight of 949.05 g/mol. Its IUPAC name is (2R)-N-[4-[1-[3-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]propanoyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide.

Molecular Properties

Compound Name(2R)-N-[4-[1-[3-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]propanoyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
PubChem CID166955736
Molecular FormulaC51H57FN6O11
Molecular Weight949.05 g/mol
Exact Mass948.41
IUPAC Name(2R)-N-[4-[1-[3-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]propanoyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
SMILESC[C@@H](C(=O)Nc1ccc(OC2CCN(C(=O)CCOCCOCCNC(=O)COc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)cc1)C1CCC(c2ccnc3ccc(F)cc23)CC1
InChIInChI=1S/C51H57FN6O11/c1-31(32-5-7-33(8-6-32)38-17-21-53-41-14-9-34(52)29-40(38)41)48(62)55-35-10-12-36(13-11-35)69-37-18-23-57(24-19-37)46(61)20-25-66-27-28-67-26-22-54-45(60)30-68-43-4-2-3-39-47(43)51(65)58(50(39)64)42-15-16-44(59)56-49(42)63/h2-4,9-14,17,21,29,31-33,37,42H,5-8,15-16,18-20,22-28,30H2,1H3,(H,54,60)(H,55,62)(H,56,59,63)/t31-,32?,33?,42?/m1/s1
InChIKeyARMSGRXHKZQMHE-BYIVWVSVSA-N
XLogP5.31
TPSA211.87 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500949.05
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2R)-N-[4-[1-[3-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]propanoyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[4-[1-[3-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]propanoyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide?
The IUPAC name of (2R)-N-[4-[1-[3-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]propanoyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide (CID 166955736) is (2R)-N-[4-[1-[3-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]propanoyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide.
What is the SMILES notation for (2R)-N-[4-[1-[3-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]propanoyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide?
The canonical SMILES for (2R)-N-[4-[1-[3-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]propanoyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide is C[C@@H](C(=O)Nc1ccc(OC2CCN(C(=O)CCOCCOCCNC(=O)COc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)cc1)C1CCC(c2ccnc3ccc(F)cc23)CC1.
What is the InChIKey of (2R)-N-[4-[1-[3-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]propanoyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide?
The InChIKey is ARMSGRXHKZQMHE-BYIVWVSVSA-N. The full InChI is InChI=1S/C51H57FN6O11/c1-31(32-5-7-33(8-6-32)38-17-21-53-41-14-9-34(52)29-40(38)41)48(62)55-35-10-12-36(13-11-35)69-37-18-23-57(24-19-37)46(61)20-25-66-27-28-67-26-22-54-45(60)30-68-43-4-2-3-39-47(43)51(65)58(50(39)64)42-15-16-44(59)56-49(42)63/h2-4,9-14,17,21,29,31-33,37,42H,5-8,15-16,18-20,22-28,30H2,1H3,(H,54,60)(H,55,62)(H,56,59,63)/t31-,32?,33?,42?/m1/s1.
What are the key properties of (2R)-N-[4-[1-[3-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]propanoyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide?
(2R)-N-[4-[1-[3-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]propanoyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide has a molecular weight of 949.05 g/mol, XLogP of 5.31, 19 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[4-[1-[3-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]propanoyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide is sourced from PubChem (CID 166955736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).