6-[(3R,5S)-1-(2-amino-3,3,3-trifluoropropanoyl)-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-N-[(2S)-1-[(2S,4R)-4-[[2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(3-methyl-4-pyridinyl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-oxo-1H-isoindol-5-yl]oxy]-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyridine-3-carboxamide

C78H84F3N13O11S2 — CID 134492670

IUPAC6-[(3R,5S)-1-(2-amino-3,3,3-trifluoropropanoyl)-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-N-[(2S)-1-[(2S,4R)-4-[[2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(3-methyl-4-pyridinyl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-oxo-1H-isoindol-5-yl]oxy]-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyridine-3-carboxamide
SMILESCc1cnccc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)N2Cc3ccc(O[C@@H]4C[C@@H](C(=O)NCc5ccc(-c6scnc6C)cc5)N(C(=O)[C@@H](NC(=O)c5ccc(O[C@@H]6C[C@@H](C(=O)NCc7ccc(-c8scnc8C)cc7)N(C(=O)C(N)C(F)(F)F)C6)nc5)C(C)(C)C)C4)cc3C2=O)cc1
InChIInChI=1S/C78H84F3N13O11S2/c1-42(2)64(74(101)91-37-54(95)27-60(91)70(97)85-32-46-9-15-49(16-10-46)58-25-26-83-31-43(58)3)94-36-53-21-23-55(28-59(53)73(94)100)104-56-29-62(72(99)87-34-48-13-19-51(20-14-48)66-45(5)89-41-107-66)93(38-56)76(103)68(77(6,7)8)90-69(96)52-22-24-63(84-35-52)105-57-30-61(92(39-57)75(102)67(82)78(79,80)81)71(98)86-33-47-11-17-50(18-12-47)65-44(4)88-40-106-65/h9-26,28,31,35,40-42,54,56-57,60-62,64,67-68,95H,27,29-30,32-34,36-39,82H2,1-8H3,(H,85,97)(H,86,98)(H,87,99)(H,90,96)/t54-,56-,57-,60+,61+,62+,64+,67?,68-/m1/s1
InChIKeyBHOTVWBASADQIY-NEMNFUJHSA-N
MW1500.74 g/mol
LogP8.64
Rot. Bonds23

About 6-[(3R,5S)-1-(2-amino-3,3,3-trifluoropropanoyl)-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-N-[(2S)-1-[(2S,4R)-4-[[2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(3-methyl-4-pyridinyl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-oxo-1H-isoindol-5-yl]oxy]-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyridine-3-carboxamide

6-[(3R,5S)-1-(2-amino-3,3,3-trifluoropropanoyl)-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-N-[(2S)-1-[(2S,4R)-4-[[2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(3-methyl-4-pyridinyl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-oxo-1H-isoindol-5-yl]oxy]-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyridine-3-carboxamide (PubChem CID 134492670) has the molecular formula C78H84F3N13O11S2 and a molecular weight of 1500.74 g/mol. Its IUPAC name is 6-[(3R,5S)-1-(2-amino-3,3,3-trifluoropropanoyl)-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-N-[(2S)-1-[(2S,4R)-4-[[2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(3-methyl-4-pyridinyl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-oxo-1H-isoindol-5-yl]oxy]-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[(3R,5S)-1-(2-amino-3,3,3-trifluoropropanoyl)-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-N-[(2S)-1-[(2S,4R)-4-[[2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(3-methyl-4-pyridinyl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-oxo-1H-isoindol-5-yl]oxy]-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyridine-3-carboxamide
PubChem CID134492670
Molecular FormulaC78H84F3N13O11S2
Molecular Weight1500.74 g/mol
Exact Mass1499.58
IUPAC Name6-[(3R,5S)-1-(2-amino-3,3,3-trifluoropropanoyl)-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-N-[(2S)-1-[(2S,4R)-4-[[2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(3-methyl-4-pyridinyl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-oxo-1H-isoindol-5-yl]oxy]-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyridine-3-carboxamide
SMILESCc1cnccc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)N2Cc3ccc(O[C@@H]4C[C@@H](C(=O)NCc5ccc(-c6scnc6C)cc5)N(C(=O)[C@@H](NC(=O)c5ccc(O[C@@H]6C[C@@H](C(=O)NCc7ccc(-c8scnc8C)cc7)N(C(=O)C(N)C(F)(F)F)C6)nc5)C(C)(C)C)C4)cc3C2=O)cc1
InChIInChI=1S/C78H84F3N13O11S2/c1-42(2)64(74(101)91-37-54(95)27-60(91)70(97)85-32-46-9-15-49(16-10-46)58-25-26-83-31-43(58)3)94-36-53-21-23-55(28-59(53)73(94)100)104-56-29-62(72(99)87-34-48-13-19-51(20-14-48)66-45(5)89-41-107-66)93(38-56)76(103)68(77(6,7)8)90-69(96)52-22-24-63(84-35-52)105-57-30-61(92(39-57)75(102)67(82)78(79,80)81)71(98)86-33-47-11-17-50(18-12-47)65-44(4)88-40-106-65/h9-26,28,31,35,40-42,54,56-57,60-62,64,67-68,95H,27,29-30,32-34,36-39,82H2,1-8H3,(H,85,97)(H,86,98)(H,87,99)(H,90,96)/t54-,56-,57-,60+,61+,62+,64+,67?,68-/m1/s1
InChIKeyBHOTVWBASADQIY-NEMNFUJHSA-N
XLogP8.64
TPSA313.91 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds23
Heavy Atoms107
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001500.74
LogP ≤ 58.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Analyze 6-[(3R,5S)-1-(2-amino-3,3,3-trifluoropropanoyl)-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-N-[(2S)-1-[(2S,4R)-4-[[2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(3-methyl-4-pyridinyl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-oxo-1H-isoindol-5-yl]oxy]-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(3R,5S)-1-(2-amino-3,3,3-trifluoropropanoyl)-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-N-[(2S)-1-[(2S,4R)-4-[[2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(3-methyl-4-pyridinyl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-oxo-1H-isoindol-5-yl]oxy]-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyridine-3-carboxamide?
The IUPAC name of 6-[(3R,5S)-1-(2-amino-3,3,3-trifluoropropanoyl)-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-N-[(2S)-1-[(2S,4R)-4-[[2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(3-methyl-4-pyridinyl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-oxo-1H-isoindol-5-yl]oxy]-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyridine-3-carboxamide (CID 134492670) is 6-[(3R,5S)-1-(2-amino-3,3,3-trifluoropropanoyl)-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-N-[(2S)-1-[(2S,4R)-4-[[2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(3-methyl-4-pyridinyl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-oxo-1H-isoindol-5-yl]oxy]-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyridine-3-carboxamide.
What is the SMILES notation for 6-[(3R,5S)-1-(2-amino-3,3,3-trifluoropropanoyl)-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-N-[(2S)-1-[(2S,4R)-4-[[2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(3-methyl-4-pyridinyl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-oxo-1H-isoindol-5-yl]oxy]-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyridine-3-carboxamide?
The canonical SMILES for 6-[(3R,5S)-1-(2-amino-3,3,3-trifluoropropanoyl)-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-N-[(2S)-1-[(2S,4R)-4-[[2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(3-methyl-4-pyridinyl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-oxo-1H-isoindol-5-yl]oxy]-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyridine-3-carboxamide is Cc1cnccc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)N2Cc3ccc(O[C@@H]4C[C@@H](C(=O)NCc5ccc(-c6scnc6C)cc5)N(C(=O)[C@@H](NC(=O)c5ccc(O[C@@H]6C[C@@H](C(=O)NCc7ccc(-c8scnc8C)cc7)N(C(=O)C(N)C(F)(F)F)C6)nc5)C(C)(C)C)C4)cc3C2=O)cc1.
What is the InChIKey of 6-[(3R,5S)-1-(2-amino-3,3,3-trifluoropropanoyl)-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-N-[(2S)-1-[(2S,4R)-4-[[2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(3-methyl-4-pyridinyl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-oxo-1H-isoindol-5-yl]oxy]-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyridine-3-carboxamide?
The InChIKey is BHOTVWBASADQIY-NEMNFUJHSA-N. The full InChI is InChI=1S/C78H84F3N13O11S2/c1-42(2)64(74(101)91-37-54(95)27-60(91)70(97)85-32-46-9-15-49(16-10-46)58-25-26-83-31-43(58)3)94-36-53-21-23-55(28-59(53)73(94)100)104-56-29-62(72(99)87-34-48-13-19-51(20-14-48)66-45(5)89-41-107-66)93(38-56)76(103)68(77(6,7)8)90-69(96)52-22-24-63(84-35-52)105-57-30-61(92(39-57)75(102)67(82)78(79,80)81)71(98)86-33-47-11-17-50(18-12-47)65-44(4)88-40-106-65/h9-26,28,31,35,40-42,54,56-57,60-62,64,67-68,95H,27,29-30,32-34,36-39,82H2,1-8H3,(H,85,97)(H,86,98)(H,87,99)(H,90,96)/t54-,56-,57-,60+,61+,62+,64+,67?,68-/m1/s1.
What are the key properties of 6-[(3R,5S)-1-(2-amino-3,3,3-trifluoropropanoyl)-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-N-[(2S)-1-[(2S,4R)-4-[[2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(3-methyl-4-pyridinyl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-oxo-1H-isoindol-5-yl]oxy]-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyridine-3-carboxamide?
6-[(3R,5S)-1-(2-amino-3,3,3-trifluoropropanoyl)-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-N-[(2S)-1-[(2S,4R)-4-[[2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(3-methyl-4-pyridinyl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-oxo-1H-isoindol-5-yl]oxy]-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyridine-3-carboxamide has a molecular weight of 1500.74 g/mol, XLogP of 8.64, 23 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R,5S)-1-(2-amino-3,3,3-trifluoropropanoyl)-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-N-[(2S)-1-[(2S,4R)-4-[[2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(3-methyl-4-pyridinyl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-oxo-1H-isoindol-5-yl]oxy]-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 134492670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).