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

C52H65FN6O7S — CID 166955708

IUPAC(2S,4R)-1-[(2S)-2-[2-[2-[2-[4-[[(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoyl]amino]phenoxy]ethoxy]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](NCCOCCOCCOc2ccc(NC(=O)[C@H](C)C3CCC(c4ccnc5ccc(F)cc45)CC3)cc2)C(C)(C)C)cc1
InChIInChI=1S/C52H65FN6O7S/c1-33(36-10-12-37(13-11-36)43-20-21-54-45-19-14-39(53)28-44(43)45)49(61)58-40-15-17-42(18-16-40)66-27-26-65-25-24-64-23-22-55-48(52(3,4)5)51(63)59-31-41(60)29-46(59)50(62)56-30-35-6-8-38(9-7-35)47-34(2)57-32-67-47/h6-9,14-21,28,32-33,36-37,41,46,48,55,60H,10-13,22-27,29-31H2,1-5H3,(H,56,62)(H,58,61)/t33-,36?,37?,41-,46+,48-/m1/s1
InChIKeySYIZDUFMXZDZHP-UPVVIFJGSA-N
MW937.19 g/mol
LogP8.05
Rot. Bonds20

About (2S,4R)-1-[(2S)-2-[2-[2-[2-[4-[[(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoyl]amino]phenoxy]ethoxy]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-[2-[4-[[(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoyl]amino]phenoxy]ethoxy]ethoxy]ethylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 166955708) has the molecular formula C52H65FN6O7S and a molecular weight of 937.19 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[2-[2-[2-[4-[[(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoyl]amino]phenoxy]ethoxy]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-[2-[4-[[(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoyl]amino]phenoxy]ethoxy]ethoxy]ethylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID166955708
Molecular FormulaC52H65FN6O7S
Molecular Weight937.19 g/mol
Exact Mass936.46
IUPAC Name(2S,4R)-1-[(2S)-2-[2-[2-[2-[4-[[(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoyl]amino]phenoxy]ethoxy]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](NCCOCCOCCOc2ccc(NC(=O)[C@H](C)C3CCC(c4ccnc5ccc(F)cc45)CC3)cc2)C(C)(C)C)cc1
InChIInChI=1S/C52H65FN6O7S/c1-33(36-10-12-37(13-11-36)43-20-21-54-45-19-14-39(53)28-44(43)45)49(61)58-40-15-17-42(18-16-40)66-27-26-65-25-24-64-23-22-55-48(52(3,4)5)51(63)59-31-41(60)29-46(59)50(62)56-30-35-6-8-38(9-7-35)47-34(2)57-32-67-47/h6-9,14-21,28,32-33,36-37,41,46,48,55,60H,10-13,22-27,29-31H2,1-5H3,(H,56,62)(H,58,61)/t33-,36?,37?,41-,46+,48-/m1/s1
InChIKeySYIZDUFMXZDZHP-UPVVIFJGSA-N
XLogP8.05
TPSA164.24 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500937.19
LogP ≤ 58.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2S,4R)-1-[(2S)-2-[2-[2-[2-[4-[[(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoyl]amino]phenoxy]ethoxy]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-[2-[4-[[(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoyl]amino]phenoxy]ethoxy]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-[2-[4-[[(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoyl]amino]phenoxy]ethoxy]ethoxy]ethylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 166955708) is (2S,4R)-1-[(2S)-2-[2-[2-[2-[4-[[(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoyl]amino]phenoxy]ethoxy]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-[2-[4-[[(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoyl]amino]phenoxy]ethoxy]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-[2-[4-[[(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoyl]amino]phenoxy]ethoxy]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](NCCOCCOCCOc2ccc(NC(=O)[C@H](C)C3CCC(c4ccnc5ccc(F)cc45)CC3)cc2)C(C)(C)C)cc1.
What is the InChIKey of (2S,4R)-1-[(2S)-2-[2-[2-[2-[4-[[(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoyl]amino]phenoxy]ethoxy]ethoxy]ethylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is SYIZDUFMXZDZHP-UPVVIFJGSA-N. The full InChI is InChI=1S/C52H65FN6O7S/c1-33(36-10-12-37(13-11-36)43-20-21-54-45-19-14-39(53)28-44(43)45)49(61)58-40-15-17-42(18-16-40)66-27-26-65-25-24-64-23-22-55-48(52(3,4)5)51(63)59-31-41(60)29-46(59)50(62)56-30-35-6-8-38(9-7-35)47-34(2)57-32-67-47/h6-9,14-21,28,32-33,36-37,41,46,48,55,60H,10-13,22-27,29-31H2,1-5H3,(H,56,62)(H,58,61)/t33-,36?,37?,41-,46+,48-/m1/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-[2-[2-[2-[4-[[(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoyl]amino]phenoxy]ethoxy]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-[2-[4-[[(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoyl]amino]phenoxy]ethoxy]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 937.19 g/mol, XLogP of 8.05, 20 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-[2-[2-[2-[4-[[(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoyl]amino]phenoxy]ethoxy]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 166955708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).