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

C49H53FN6O11 — CID 163786309

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]azetidin-3-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
SMILESC[C@@H](C(=O)Nc1ccc(OC2CN(C(=O)CCOCCOCCNC(=O)COc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)C2)cc1)C1CCC(c2ccnc3ccc(F)cc23)CC1
InChIInChI=1S/C49H53FN6O11/c1-29(30-5-7-31(8-6-30)36-17-19-51-39-14-9-32(50)25-38(36)39)46(60)53-33-10-12-34(13-11-33)67-35-26-55(27-35)44(59)18-21-64-23-24-65-22-20-52-43(58)28-66-41-4-2-3-37-45(41)49(63)56(48(37)62)40-15-16-42(57)54-47(40)61/h2-4,9-14,17,19,25,29-31,35,40H,5-8,15-16,18,20-24,26-28H2,1H3,(H,52,58)(H,53,60)(H,54,57,61)/t29-,30?,31?,40?/m1/s1
InChIKeyMSWAOCLSAQDYLY-JSXCLBQISA-N
MW920.99 g/mol
LogP4.53
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]azetidin-3-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]azetidin-3-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide (PubChem CID 163786309) has the molecular formula C49H53FN6O11 and a molecular weight of 920.99 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]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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]propanoyl]azetidin-3-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
PubChem CID163786309
Molecular FormulaC49H53FN6O11
Molecular Weight920.99 g/mol
Exact Mass920.38
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]azetidin-3-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
SMILESC[C@@H](C(=O)Nc1ccc(OC2CN(C(=O)CCOCCOCCNC(=O)COc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)C2)cc1)C1CCC(c2ccnc3ccc(F)cc23)CC1
InChIInChI=1S/C49H53FN6O11/c1-29(30-5-7-31(8-6-30)36-17-19-51-39-14-9-32(50)25-38(36)39)46(60)53-33-10-12-34(13-11-33)67-35-26-55(27-35)44(59)18-21-64-23-24-65-22-20-52-43(58)28-66-41-4-2-3-37-45(41)49(63)56(48(37)62)40-15-16-42(57)54-47(40)61/h2-4,9-14,17,19,25,29-31,35,40H,5-8,15-16,18,20-24,26-28H2,1H3,(H,52,58)(H,53,60)(H,54,57,61)/t29-,30?,31?,40?/m1/s1
InChIKeyMSWAOCLSAQDYLY-JSXCLBQISA-N
XLogP4.53
TPSA211.87 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500920.99
LogP ≤ 54.53
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]azetidin-3-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide with MolForge

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Related Compounds

CID 166176927
CID 166176927
CID 16407382
CID 16407382
CID 145963902
CID 145963902
CID 16407031
CID 16407031
CID 16407102
CID 16407102
CID 167312271
CID 167312271
CID 168288483
CID 168288483
CID 162704211
CID 162704211
CID 162704219
CID 162704219
CID 162704222
CID 162704222
CID 162704226
CID 162704226
CID 162704234
CID 162704234

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]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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]propanoyl]azetidin-3-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide (CID 163786309) 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]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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]propanoyl]azetidin-3-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide is C[C@@H](C(=O)Nc1ccc(OC2CN(C(=O)CCOCCOCCNC(=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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]propanoyl]azetidin-3-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide?
The InChIKey is MSWAOCLSAQDYLY-JSXCLBQISA-N. The full InChI is InChI=1S/C49H53FN6O11/c1-29(30-5-7-31(8-6-30)36-17-19-51-39-14-9-32(50)25-38(36)39)46(60)53-33-10-12-34(13-11-33)67-35-26-55(27-35)44(59)18-21-64-23-24-65-22-20-52-43(58)28-66-41-4-2-3-37-45(41)49(63)56(48(37)62)40-15-16-42(57)54-47(40)61/h2-4,9-14,17,19,25,29-31,35,40H,5-8,15-16,18,20-24,26-28H2,1H3,(H,52,58)(H,53,60)(H,54,57,61)/t29-,30?,31?,40?/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]azetidin-3-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]azetidin-3-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide has a molecular weight of 920.99 g/mol, XLogP of 4.53, 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]azetidin-3-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide is sourced from PubChem (CID 163786309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).