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

C50H61FN6O6S — CID 162704257

IUPAC(2S,4R)-1-[(2S)-2-[2-[2-[4-[[(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoyl]amino]phenoxy]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](NCCOCCOc2ccc(NC(=O)[C@H](C)C3CCC(c4ccnc5ccc(F)cc45)CC3)cc2)C(C)(C)C)cc1
InChIInChI=1S/C50H61FN6O6S/c1-31(34-10-12-35(13-11-34)41-20-21-52-43-19-14-37(51)26-42(41)43)47(59)56-38-15-17-40(18-16-38)63-25-24-62-23-22-53-46(50(3,4)5)49(61)57-29-39(58)27-44(57)48(60)54-28-33-6-8-36(9-7-33)45-32(2)55-30-64-45/h6-9,14-21,26,30-31,34-35,39,44,46,53,58H,10-13,22-25,27-29H2,1-5H3,(H,54,60)(H,56,59)/t31-,34?,35?,39-,44+,46-/m1/s1
InChIKeyFDSZOTPDMBMXFW-CEVSIPGWSA-N
MW893.14 g/mol
LogP8.03
Rot. Bonds17

About (2S,4R)-1-[(2S)-2-[2-[2-[4-[[(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoyl]amino]phenoxy]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-[4-[[(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoyl]amino]phenoxy]ethoxy]ethylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 162704257) has the molecular formula C50H61FN6O6S and a molecular weight of 893.14 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[2-[2-[4-[[(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoyl]amino]phenoxy]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-[4-[[(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoyl]amino]phenoxy]ethoxy]ethylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID162704257
Molecular FormulaC50H61FN6O6S
Molecular Weight893.14 g/mol
Exact Mass892.44
IUPAC Name(2S,4R)-1-[(2S)-2-[2-[2-[4-[[(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoyl]amino]phenoxy]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](NCCOCCOc2ccc(NC(=O)[C@H](C)C3CCC(c4ccnc5ccc(F)cc45)CC3)cc2)C(C)(C)C)cc1
InChIInChI=1S/C50H61FN6O6S/c1-31(34-10-12-35(13-11-34)41-20-21-52-43-19-14-37(51)26-42(41)43)47(59)56-38-15-17-40(18-16-38)63-25-24-62-23-22-53-46(50(3,4)5)49(61)57-29-39(58)27-44(57)48(60)54-28-33-6-8-36(9-7-33)45-32(2)55-30-64-45/h6-9,14-21,26,30-31,34-35,39,44,46,53,58H,10-13,22-25,27-29H2,1-5H3,(H,54,60)(H,56,59)/t31-,34?,35?,39-,44+,46-/m1/s1
InChIKeyFDSZOTPDMBMXFW-CEVSIPGWSA-N
XLogP8.03
TPSA155.01 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500893.14
LogP ≤ 58.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S,4R)-1-[(2S)-2-[2-[2-[4-[[(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoyl]amino]phenoxy]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-[4-[[(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoyl]amino]phenoxy]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-[4-[[(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoyl]amino]phenoxy]ethoxy]ethylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 162704257) is (2S,4R)-1-[(2S)-2-[2-[2-[4-[[(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoyl]amino]phenoxy]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-[4-[[(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoyl]amino]phenoxy]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-[4-[[(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoyl]amino]phenoxy]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](NCCOCCOc2ccc(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-[4-[[(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoyl]amino]phenoxy]ethoxy]ethylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is FDSZOTPDMBMXFW-CEVSIPGWSA-N. The full InChI is InChI=1S/C50H61FN6O6S/c1-31(34-10-12-35(13-11-34)41-20-21-52-43-19-14-37(51)26-42(41)43)47(59)56-38-15-17-40(18-16-38)63-25-24-62-23-22-53-46(50(3,4)5)49(61)57-29-39(58)27-44(57)48(60)54-28-33-6-8-36(9-7-33)45-32(2)55-30-64-45/h6-9,14-21,26,30-31,34-35,39,44,46,53,58H,10-13,22-25,27-29H2,1-5H3,(H,54,60)(H,56,59)/t31-,34?,35?,39-,44+,46-/m1/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-[2-[2-[4-[[(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoyl]amino]phenoxy]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-[4-[[(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoyl]amino]phenoxy]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 893.14 g/mol, XLogP of 8.03, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-[2-[2-[4-[[(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoyl]amino]phenoxy]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 162704257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).