(2S,4R)-1-[(2S)-2-[2-[2-[3-[4-[4-[[(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoyl]amino]phenoxy]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C58H74FN7O8S — CID 166955691

IUPAC(2S,4R)-1-[(2S)-2-[2-[2-[3-[4-[4-[[(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoyl]amino]phenoxy]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NCCOCCOCCC(=O)N2CCC(Oc3ccc(NC(=O)[C@H](C)C4CCC(c5ccnc6ccc(F)cc56)CC4)cc3)CC2)C(C)(C)C)cc1
InChIInChI=1S/C58H74FN7O8S/c1-37(40-10-12-41(13-11-40)48-20-24-60-50-19-14-43(59)32-49(48)50)55(69)64-44-15-17-46(18-16-44)74-47-21-26-65(27-22-47)52(68)23-28-72-30-31-73-29-25-61-54(58(3,4)5)57(71)66-35-45(67)33-51(66)56(70)62-34-39-6-8-42(9-7-39)53-38(2)63-36-75-53/h6-9,14-20,24,32,36-37,40-41,45,47,51,54,61,67H,10-13,21-23,25-31,33-35H2,1-5H3,(H,62,70)(H,64,69)/t37-,40?,41?,45-,51+,54-/m1/s1
InChIKeyDWGGJHJTSBGWMN-PHEHMFQXSA-N
MW1048.34 g/mol
LogP8.43
Rot. Bonds21

About (2S,4R)-1-[(2S)-2-[2-[2-[3-[4-[4-[[(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoyl]amino]phenoxy]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[2-[2-[3-[4-[4-[[(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoyl]amino]phenoxy]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 166955691) has the molecular formula C58H74FN7O8S and a molecular weight of 1048.34 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[2-[2-[3-[4-[4-[[(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoyl]amino]phenoxy]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-[2-[2-[3-[4-[4-[[(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoyl]amino]phenoxy]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID166955691
Molecular FormulaC58H74FN7O8S
Molecular Weight1048.34 g/mol
Exact Mass1047.53
IUPAC Name(2S,4R)-1-[(2S)-2-[2-[2-[3-[4-[4-[[(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoyl]amino]phenoxy]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NCCOCCOCCC(=O)N2CCC(Oc3ccc(NC(=O)[C@H](C)C4CCC(c5ccnc6ccc(F)cc56)CC4)cc3)CC2)C(C)(C)C)cc1
InChIInChI=1S/C58H74FN7O8S/c1-37(40-10-12-41(13-11-40)48-20-24-60-50-19-14-43(59)32-49(48)50)55(69)64-44-15-17-46(18-16-44)74-47-21-26-65(27-22-47)52(68)23-28-72-30-31-73-29-25-61-54(58(3,4)5)57(71)66-35-45(67)33-51(66)56(70)62-34-39-6-8-42(9-7-39)53-38(2)63-36-75-53/h6-9,14-20,24,32,36-37,40-41,45,47,51,54,61,67H,10-13,21-23,25-31,33-35H2,1-5H3,(H,62,70)(H,64,69)/t37-,40?,41?,45-,51+,54-/m1/s1
InChIKeyDWGGJHJTSBGWMN-PHEHMFQXSA-N
XLogP8.43
TPSA184.55 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001048.34
LogP ≤ 58.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2S,4R)-1-[(2S)-2-[2-[2-[3-[4-[4-[[(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoyl]amino]phenoxy]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[2-[2-[3-[4-[4-[[(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoyl]amino]phenoxy]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2S)-2-[2-[2-[3-[4-[4-[[(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoyl]amino]phenoxy]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 166955691) is (2S,4R)-1-[(2S)-2-[2-[2-[3-[4-[4-[[(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoyl]amino]phenoxy]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2S)-2-[2-[2-[3-[4-[4-[[(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoyl]amino]phenoxy]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2S)-2-[2-[2-[3-[4-[4-[[(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoyl]amino]phenoxy]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NCCOCCOCCC(=O)N2CCC(Oc3ccc(NC(=O)[C@H](C)C4CCC(c5ccnc6ccc(F)cc56)CC4)cc3)CC2)C(C)(C)C)cc1.
What is the InChIKey of (2S,4R)-1-[(2S)-2-[2-[2-[3-[4-[4-[[(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoyl]amino]phenoxy]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is DWGGJHJTSBGWMN-PHEHMFQXSA-N. The full InChI is InChI=1S/C58H74FN7O8S/c1-37(40-10-12-41(13-11-40)48-20-24-60-50-19-14-43(59)32-49(48)50)55(69)64-44-15-17-46(18-16-44)74-47-21-26-65(27-22-47)52(68)23-28-72-30-31-73-29-25-61-54(58(3,4)5)57(71)66-35-45(67)33-51(66)56(70)62-34-39-6-8-42(9-7-39)53-38(2)63-36-75-53/h6-9,14-20,24,32,36-37,40-41,45,47,51,54,61,67H,10-13,21-23,25-31,33-35H2,1-5H3,(H,62,70)(H,64,69)/t37-,40?,41?,45-,51+,54-/m1/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-[2-[2-[3-[4-[4-[[(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoyl]amino]phenoxy]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-2-[2-[2-[3-[4-[4-[[(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoyl]amino]phenoxy]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1048.34 g/mol, XLogP of 8.43, 21 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-[2-[2-[3-[4-[4-[[(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoyl]amino]phenoxy]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 166955691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).