(2S,4R)-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]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C54H67F3N8O9S — CID 135389872

IUPAC(2S,4R)-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]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESCc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(OCCOCCOCCOCCN[C@@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)C(C)(C)C)c(N2CCOCC2)c1
InChIInChI=1S/C54H67F3N8O9S/c1-34(37-10-12-38(13-11-37)47-36(3)61-33-75-47)62-50(68)45-29-43(66)32-65(45)52(69)48(53(4,5)6)58-14-17-70-20-21-72-22-23-73-24-25-74-51-46(64-15-18-71-19-16-64)27-40(30-60-51)44-28-42(31-59-35(44)2)63-49(67)39-8-7-9-41(26-39)54(55,56)57/h7-13,26-28,30-31,33-34,43,45,48,58,66H,14-25,29,32H2,1-6H3,(H,62,68)(H,63,67)/t34-,43+,45-,48-/m0/s1
InChIKeyXVZMCSPNGWPGPZ-JTXYKKFWSA-N
MW1061.24 g/mol
LogP7.26
Rot. Bonds23

About (2S,4R)-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]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-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]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 135389872) has the molecular formula C54H67F3N8O9S and a molecular weight of 1061.24 g/mol. Its IUPAC name is (2S,4R)-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]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-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]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
PubChem CID135389872
Molecular FormulaC54H67F3N8O9S
Molecular Weight1061.24 g/mol
Exact Mass1060.47
IUPAC Name(2S,4R)-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]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESCc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(OCCOCCOCCOCCN[C@@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)C(C)(C)C)c(N2CCOCC2)c1
InChIInChI=1S/C54H67F3N8O9S/c1-34(37-10-12-38(13-11-37)47-36(3)61-33-75-47)62-50(68)45-29-43(66)32-65(45)52(69)48(53(4,5)6)58-14-17-70-20-21-72-22-23-73-24-25-74-51-46(64-15-18-71-19-16-64)27-40(30-60-51)44-28-42(31-59-35(44)2)63-49(67)39-8-7-9-41(26-39)54(55,56)57/h7-13,26-28,30-31,33-34,43,45,48,58,66H,14-25,29,32H2,1-6H3,(H,62,68)(H,63,67)/t34-,43+,45-,48-/m0/s1
InChIKeyXVZMCSPNGWPGPZ-JTXYKKFWSA-N
XLogP7.26
TPSA198.83 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds23
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001061.24
LogP ≤ 57.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (2S,4R)-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]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

CID 138454768
CID 138454768
CID 162662813
CID 162662813
CID 168290251
CID 168290251
CID 168292626
CID 168292626
CID 162704257
CID 162704257
CID 166955691
CID 166955691
CID 166955708
CID 166955708
CID 166955721
CID 166955721
CID 168679744
CID 168679744
CID 168679746
CID 168679746
CID 172444545
CID 172444545
CID 172452231
CID 172452231

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-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]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-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]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 135389872) is (2S,4R)-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]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-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]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-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]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(OCCOCCOCCOCCN[C@@H](C(=O)N2C[C@H](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 (2S,4R)-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]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The InChIKey is XVZMCSPNGWPGPZ-JTXYKKFWSA-N. The full InChI is InChI=1S/C54H67F3N8O9S/c1-34(37-10-12-38(13-11-37)47-36(3)61-33-75-47)62-50(68)45-29-43(66)32-65(45)52(69)48(53(4,5)6)58-14-17-70-20-21-72-22-23-73-24-25-74-51-46(64-15-18-71-19-16-64)27-40(30-60-51)44-28-42(31-59-35(44)2)63-49(67)39-8-7-9-41(26-39)54(55,56)57/h7-13,26-28,30-31,33-34,43,45,48,58,66H,14-25,29,32H2,1-6H3,(H,62,68)(H,63,67)/t34-,43+,45-,48-/m0/s1.
What are the key properties of (2S,4R)-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]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
(2S,4R)-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]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1061.24 g/mol, XLogP of 7.26, 23 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-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]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 135389872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).