[(3R,5S)-1-[(2R)-3,3-dimethyl-2-[2-[2-[2-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethylamino]butanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] formate

C55H67F3N8O10S — CID 135389873

IUPAC[(3R,5S)-1-[(2R)-3,3-dimethyl-2-[2-[2-[2-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethylamino]butanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] formate
SMILESCc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(OCCOCCOCCOCCN[C@@H](C(=O)N2C[C@H](OC=O)C[C@H]2C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)C(C)(C)C)c(N2CCOCC2)c1
InChIInChI=1S/C55H67F3N8O10S/c1-35(38-10-12-39(13-11-38)48-37(3)62-33-77-48)63-51(69)46-29-44(76-34-67)32-66(46)53(70)49(54(4,5)6)59-14-17-71-20-21-73-22-23-74-24-25-75-52-47(65-15-18-72-19-16-65)27-41(30-61-52)45-28-43(31-60-36(45)2)64-50(68)40-8-7-9-42(26-40)55(56,57)58/h7-13,26-28,30-31,33-35,44,46,49,59H,14-25,29,32H2,1-6H3,(H,63,69)(H,64,68)/t35-,44+,46-,49-/m0/s1
InChIKeyPIRKBEVPCXDWOX-OPCNVJSCSA-N
MW1089.25 g/mol
LogP7.44
Rot. Bonds25

About [(3R,5S)-1-[(2R)-3,3-dimethyl-2-[2-[2-[2-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethylamino]butanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] formate

[(3R,5S)-1-[(2R)-3,3-dimethyl-2-[2-[2-[2-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethylamino]butanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] formate (PubChem CID 135389873) has the molecular formula C55H67F3N8O10S and a molecular weight of 1089.25 g/mol. Its IUPAC name is [(3R,5S)-1-[(2R)-3,3-dimethyl-2-[2-[2-[2-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethylamino]butanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] formate.

Molecular Properties

Compound Name[(3R,5S)-1-[(2R)-3,3-dimethyl-2-[2-[2-[2-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethylamino]butanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] formate
PubChem CID135389873
Molecular FormulaC55H67F3N8O10S
Molecular Weight1089.25 g/mol
Exact Mass1088.47
IUPAC Name[(3R,5S)-1-[(2R)-3,3-dimethyl-2-[2-[2-[2-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethylamino]butanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] formate
SMILESCc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(OCCOCCOCCOCCN[C@@H](C(=O)N2C[C@H](OC=O)C[C@H]2C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)C(C)(C)C)c(N2CCOCC2)c1
InChIInChI=1S/C55H67F3N8O10S/c1-35(38-10-12-39(13-11-38)48-37(3)62-33-77-48)63-51(69)46-29-44(76-34-67)32-66(46)53(70)49(54(4,5)6)59-14-17-71-20-21-73-22-23-74-24-25-75-52-47(65-15-18-72-19-16-65)27-41(30-61-52)45-28-43(31-60-36(45)2)64-50(68)40-8-7-9-42(26-40)55(56,57)58/h7-13,26-28,30-31,33-35,44,46,49,59H,14-25,29,32H2,1-6H3,(H,63,69)(H,64,68)/t35-,44+,46-,49-/m0/s1
InChIKeyPIRKBEVPCXDWOX-OPCNVJSCSA-N
XLogP7.44
TPSA204.90 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds25
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001089.25
LogP ≤ 57.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [(3R,5S)-1-[(2R)-3,3-dimethyl-2-[2-[2-[2-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethylamino]butanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] formate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-1-[(2R)-3,3-dimethyl-2-[2-[2-[2-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethylamino]butanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] formate?
The IUPAC name of [(3R,5S)-1-[(2R)-3,3-dimethyl-2-[2-[2-[2-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethylamino]butanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] formate (CID 135389873) is [(3R,5S)-1-[(2R)-3,3-dimethyl-2-[2-[2-[2-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethylamino]butanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] formate.
What is the SMILES notation for [(3R,5S)-1-[(2R)-3,3-dimethyl-2-[2-[2-[2-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethylamino]butanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] formate?
The canonical SMILES for [(3R,5S)-1-[(2R)-3,3-dimethyl-2-[2-[2-[2-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethylamino]butanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] formate is Cc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(OCCOCCOCCOCCN[C@@H](C(=O)N2C[C@H](OC=O)C[C@H]2C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)C(C)(C)C)c(N2CCOCC2)c1.
What is the InChIKey of [(3R,5S)-1-[(2R)-3,3-dimethyl-2-[2-[2-[2-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethylamino]butanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] formate?
The InChIKey is PIRKBEVPCXDWOX-OPCNVJSCSA-N. The full InChI is InChI=1S/C55H67F3N8O10S/c1-35(38-10-12-39(13-11-38)48-37(3)62-33-77-48)63-51(69)46-29-44(76-34-67)32-66(46)53(70)49(54(4,5)6)59-14-17-71-20-21-73-22-23-74-24-25-75-52-47(65-15-18-72-19-16-65)27-41(30-61-52)45-28-43(31-60-36(45)2)64-50(68)40-8-7-9-42(26-40)55(56,57)58/h7-13,26-28,30-31,33-35,44,46,49,59H,14-25,29,32H2,1-6H3,(H,63,69)(H,64,68)/t35-,44+,46-,49-/m0/s1.
What are the key properties of [(3R,5S)-1-[(2R)-3,3-dimethyl-2-[2-[2-[2-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethylamino]butanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] formate?
[(3R,5S)-1-[(2R)-3,3-dimethyl-2-[2-[2-[2-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethylamino]butanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] formate has a molecular weight of 1089.25 g/mol, XLogP of 7.44, 25 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-1-[(2R)-3,3-dimethyl-2-[2-[2-[2-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethylamino]butanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] formate is sourced from PubChem (CID 135389873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).