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

C56H70FN7O7S — CID 166955721

IUPAC(2S,4R)-1-[(2S)-2-[2-[3-[4-[4-[[(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoyl]amino]phenoxy]piperidin-1-yl]-3-oxopropoxy]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](NCCOCCC(=O)N2CCC(Oc3ccc(NC(=O)[C@H](C)C4CCC(c5ccnc6ccc(F)cc56)CC4)cc3)CC2)C(C)(C)C)cc1
InChIInChI=1S/C56H70FN7O7S/c1-35(38-10-12-39(13-11-38)46-20-24-58-48-19-14-41(57)30-47(46)48)53(67)62-42-15-17-44(18-16-42)71-45-21-26-63(27-22-45)50(66)23-28-70-29-25-59-52(56(3,4)5)55(69)64-33-43(65)31-49(64)54(68)60-32-37-6-8-40(9-7-37)51-36(2)61-34-72-51/h6-9,14-20,24,30,34-35,38-39,43,45,49,52,59,65H,10-13,21-23,25-29,31-33H2,1-5H3,(H,60,68)(H,62,67)/t35-,38?,39?,43-,49+,52-/m1/s1
InChIKeyKQKQVQJHAGEEBJ-DWWPGPEFSA-N
MW1004.28 g/mol
LogP8.41
Rot. Bonds18

About (2S,4R)-1-[(2S)-2-[2-[3-[4-[4-[[(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoyl]amino]phenoxy]piperidin-1-yl]-3-oxopropoxy]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-[3-[4-[4-[[(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoyl]amino]phenoxy]piperidin-1-yl]-3-oxopropoxy]ethylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 166955721) has the molecular formula C56H70FN7O7S and a molecular weight of 1004.28 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[2-[3-[4-[4-[[(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoyl]amino]phenoxy]piperidin-1-yl]-3-oxopropoxy]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-[3-[4-[4-[[(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoyl]amino]phenoxy]piperidin-1-yl]-3-oxopropoxy]ethylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID166955721
Molecular FormulaC56H70FN7O7S
Molecular Weight1004.28 g/mol
Exact Mass1003.50
IUPAC Name(2S,4R)-1-[(2S)-2-[2-[3-[4-[4-[[(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoyl]amino]phenoxy]piperidin-1-yl]-3-oxopropoxy]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](NCCOCCC(=O)N2CCC(Oc3ccc(NC(=O)[C@H](C)C4CCC(c5ccnc6ccc(F)cc56)CC4)cc3)CC2)C(C)(C)C)cc1
InChIInChI=1S/C56H70FN7O7S/c1-35(38-10-12-39(13-11-38)46-20-24-58-48-19-14-41(57)30-47(46)48)53(67)62-42-15-17-44(18-16-42)71-45-21-26-63(27-22-45)50(66)23-28-70-29-25-59-52(56(3,4)5)55(69)64-33-43(65)31-49(64)54(68)60-32-37-6-8-40(9-7-37)51-36(2)61-34-72-51/h6-9,14-20,24,30,34-35,38-39,43,45,49,52,59,65H,10-13,21-23,25-29,31-33H2,1-5H3,(H,60,68)(H,62,67)/t35-,38?,39?,43-,49+,52-/m1/s1
InChIKeyKQKQVQJHAGEEBJ-DWWPGPEFSA-N
XLogP8.41
TPSA175.32 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001004.28
LogP ≤ 58.41
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-[3-[4-[4-[[(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoyl]amino]phenoxy]piperidin-1-yl]-3-oxopropoxy]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-[3-[4-[4-[[(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoyl]amino]phenoxy]piperidin-1-yl]-3-oxopropoxy]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-[3-[4-[4-[[(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoyl]amino]phenoxy]piperidin-1-yl]-3-oxopropoxy]ethylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 166955721) is (2S,4R)-1-[(2S)-2-[2-[3-[4-[4-[[(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoyl]amino]phenoxy]piperidin-1-yl]-3-oxopropoxy]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-[3-[4-[4-[[(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoyl]amino]phenoxy]piperidin-1-yl]-3-oxopropoxy]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-[3-[4-[4-[[(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoyl]amino]phenoxy]piperidin-1-yl]-3-oxopropoxy]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](NCCOCCC(=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-[3-[4-[4-[[(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoyl]amino]phenoxy]piperidin-1-yl]-3-oxopropoxy]ethylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is KQKQVQJHAGEEBJ-DWWPGPEFSA-N. The full InChI is InChI=1S/C56H70FN7O7S/c1-35(38-10-12-39(13-11-38)46-20-24-58-48-19-14-41(57)30-47(46)48)53(67)62-42-15-17-44(18-16-42)71-45-21-26-63(27-22-45)50(66)23-28-70-29-25-59-52(56(3,4)5)55(69)64-33-43(65)31-49(64)54(68)60-32-37-6-8-40(9-7-37)51-36(2)61-34-72-51/h6-9,14-20,24,30,34-35,38-39,43,45,49,52,59,65H,10-13,21-23,25-29,31-33H2,1-5H3,(H,60,68)(H,62,67)/t35-,38?,39?,43-,49+,52-/m1/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-[2-[3-[4-[4-[[(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoyl]amino]phenoxy]piperidin-1-yl]-3-oxopropoxy]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-[3-[4-[4-[[(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoyl]amino]phenoxy]piperidin-1-yl]-3-oxopropoxy]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 1004.28 g/mol, XLogP of 8.41, 18 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-[3-[4-[4-[[(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoyl]amino]phenoxy]piperidin-1-yl]-3-oxopropoxy]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 166955721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).