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

C47H49FN6O10 — CID 163683623

IUPAC(2R)-N-[4-[1-[3-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]propanoyl]azetidin-3-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
SMILESC[C@@H](C(=O)Nc1ccc(OC2CN(C(=O)CCOCCNC(=O)COc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)C2)cc1)C1CCC(c2ccnc3ccc(F)cc23)CC1
InChIInChI=1S/C47H49FN6O10/c1-27(28-5-7-29(8-6-28)34-17-19-49-37-14-9-30(48)23-36(34)37)44(58)51-31-10-12-32(13-11-31)64-33-24-53(25-33)42(57)18-21-62-22-20-50-41(56)26-63-39-4-2-3-35-43(39)47(61)54(46(35)60)38-15-16-40(55)52-45(38)59/h2-4,9-14,17,19,23,27-29,33,38H,5-8,15-16,18,20-22,24-26H2,1H3,(H,50,56)(H,51,58)(H,52,55,59)/t27-,28?,29?,38?/m1/s1
InChIKeyJMXUVDVZRQYLDX-MGYGQYDFSA-N
MW876.94 g/mol
LogP4.52
Rot. Bonds16

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

(2R)-N-[4-[1-[3-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]propanoyl]azetidin-3-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide (PubChem CID 163683623) has the molecular formula C47H49FN6O10 and a molecular weight of 876.94 g/mol. Its IUPAC name is (2R)-N-[4-[1-[3-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]propanoyl]azetidin-3-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide.

Molecular Properties

Compound Name(2R)-N-[4-[1-[3-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]propanoyl]azetidin-3-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
PubChem CID163683623
Molecular FormulaC47H49FN6O10
Molecular Weight876.94 g/mol
Exact Mass876.35
IUPAC Name(2R)-N-[4-[1-[3-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]propanoyl]azetidin-3-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
SMILESC[C@@H](C(=O)Nc1ccc(OC2CN(C(=O)CCOCCNC(=O)COc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)C2)cc1)C1CCC(c2ccnc3ccc(F)cc23)CC1
InChIInChI=1S/C47H49FN6O10/c1-27(28-5-7-29(8-6-28)34-17-19-49-37-14-9-30(48)23-36(34)37)44(58)51-31-10-12-32(13-11-31)64-33-24-53(25-33)42(57)18-21-62-22-20-50-41(56)26-63-39-4-2-3-35-43(39)47(61)54(46(35)60)38-15-16-40(55)52-45(38)59/h2-4,9-14,17,19,23,27-29,33,38H,5-8,15-16,18,20-22,24-26H2,1H3,(H,50,56)(H,51,58)(H,52,55,59)/t27-,28?,29?,38?/m1/s1
InChIKeyJMXUVDVZRQYLDX-MGYGQYDFSA-N
XLogP4.52
TPSA202.64 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500876.94
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]propanoyl]azetidin-3-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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]propanoyl]azetidin-3-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide?
The IUPAC name of (2R)-N-[4-[1-[3-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]propanoyl]azetidin-3-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide (CID 163683623) is (2R)-N-[4-[1-[3-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]propanoyl]azetidin-3-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide.
What is the SMILES notation for (2R)-N-[4-[1-[3-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]propanoyl]azetidin-3-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide?
The canonical SMILES for (2R)-N-[4-[1-[3-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]propanoyl]azetidin-3-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide is C[C@@H](C(=O)Nc1ccc(OC2CN(C(=O)CCOCCNC(=O)COc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)C2)cc1)C1CCC(c2ccnc3ccc(F)cc23)CC1.
What is the InChIKey of (2R)-N-[4-[1-[3-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]propanoyl]azetidin-3-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide?
The InChIKey is JMXUVDVZRQYLDX-MGYGQYDFSA-N. The full InChI is InChI=1S/C47H49FN6O10/c1-27(28-5-7-29(8-6-28)34-17-19-49-37-14-9-30(48)23-36(34)37)44(58)51-31-10-12-32(13-11-31)64-33-24-53(25-33)42(57)18-21-62-22-20-50-41(56)26-63-39-4-2-3-35-43(39)47(61)54(46(35)60)38-15-16-40(55)52-45(38)59/h2-4,9-14,17,19,23,27-29,33,38H,5-8,15-16,18,20-22,24-26H2,1H3,(H,50,56)(H,51,58)(H,52,55,59)/t27-,28?,29?,38?/m1/s1.
What are the key properties of (2R)-N-[4-[1-[3-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]propanoyl]azetidin-3-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide?
(2R)-N-[4-[1-[3-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]propanoyl]azetidin-3-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide has a molecular weight of 876.94 g/mol, XLogP of 4.52, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[4-[1-[3-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]propanoyl]azetidin-3-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide is sourced from PubChem (CID 163683623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).