(2S,4R)-1-[(2S)-2-[5-[(3R,5S)-5-[[3-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-1-[(2S)-3-methyl-2-[5-[(3R,5S)-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-5-[[4-(1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(3-methylimidazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C86H90FN13O12S2 — CID 146520669

IUPAC(2S,4R)-1-[(2S)-2-[5-[(3R,5S)-5-[[3-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-1-[(2S)-3-methyl-2-[5-[(3R,5S)-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-5-[[4-(1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(3-methylimidazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](Oc3ccc4c(c3)C(=O)N([C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c5cncn5C)cc3)C(C)C)C4)CN2C(=O)[C@H](C(C)C)N2Cc3ccc(O[C@@H]4C[C@@H](C(=O)NCc5ccc(-c6cncs6)cc5)N(C(=O)[C@H](C(C)C)N5Cc6ccccc6C5=O)C4)cc3C2=O)cc1F
InChIInChI=1S/C86H90FN13O12S2/c1-47(2)74(84(108)95-41-59(101)28-69(95)78(102)90-33-51-13-18-54(19-14-51)72-36-88-44-94(72)8)99-39-57-22-24-60(29-66(57)82(99)106)112-63-32-71(80(104)92-35-53-17-26-65(68(87)27-53)77-50(7)93-46-114-77)97(43-63)86(110)76(49(5)6)100-40-58-23-25-61(30-67(58)83(100)107)111-62-31-70(79(103)91-34-52-15-20-55(21-16-52)73-37-89-45-113-73)96(42-62)85(109)75(48(3)4)98-38-56-11-9-10-12-64(56)81(98)105/h9-27,29-30,36-37,44-49,59,62-63,69-71,74-76,101H,28,31-35,38-43H2,1-8H3,(H,90,102)(H,91,103)(H,92,104)/t59-,62-,63-,69+,70+,71+,74+,75+,76+/m1/s1
InChIKeyGCKDLEUIFOWICE-LKDIQJBOSA-N
MW1580.88 g/mol
LogP9.73
Rot. Bonds25

About (2S,4R)-1-[(2S)-2-[5-[(3R,5S)-5-[[3-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-1-[(2S)-3-methyl-2-[5-[(3R,5S)-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-5-[[4-(1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(3-methylimidazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[5-[(3R,5S)-5-[[3-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-1-[(2S)-3-methyl-2-[5-[(3R,5S)-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-5-[[4-(1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(3-methylimidazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 146520669) has the molecular formula C86H90FN13O12S2 and a molecular weight of 1580.88 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[5-[(3R,5S)-5-[[3-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-1-[(2S)-3-methyl-2-[5-[(3R,5S)-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-5-[[4-(1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(3-methylimidazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-[5-[(3R,5S)-5-[[3-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-1-[(2S)-3-methyl-2-[5-[(3R,5S)-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-5-[[4-(1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(3-methylimidazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID146520669
Molecular FormulaC86H90FN13O12S2
Molecular Weight1580.88 g/mol
Exact Mass1579.63
IUPAC Name(2S,4R)-1-[(2S)-2-[5-[(3R,5S)-5-[[3-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-1-[(2S)-3-methyl-2-[5-[(3R,5S)-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-5-[[4-(1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(3-methylimidazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](Oc3ccc4c(c3)C(=O)N([C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c5cncn5C)cc3)C(C)C)C4)CN2C(=O)[C@H](C(C)C)N2Cc3ccc(O[C@@H]4C[C@@H](C(=O)NCc5ccc(-c6cncs6)cc5)N(C(=O)[C@H](C(C)C)N5Cc6ccccc6C5=O)C4)cc3C2=O)cc1F
InChIInChI=1S/C86H90FN13O12S2/c1-47(2)74(84(108)95-41-59(101)28-69(95)78(102)90-33-51-13-18-54(19-14-51)72-36-88-44-94(72)8)99-39-57-22-24-60(29-66(57)82(99)106)112-63-32-71(80(104)92-35-53-17-26-65(68(87)27-53)77-50(7)93-46-114-77)97(43-63)86(110)76(49(5)6)100-40-58-23-25-61(30-67(58)83(100)107)111-62-31-70(79(103)91-34-52-15-20-55(21-16-52)73-37-89-45-113-73)96(42-62)85(109)75(48(3)4)98-38-56-11-9-10-12-64(56)81(98)105/h9-27,29-30,36-37,44-49,59,62-63,69-71,74-76,101H,28,31-35,38-43H2,1-8H3,(H,90,102)(H,91,103)(H,92,104)/t59-,62-,63-,69+,70+,71+,74+,75+,76+/m1/s1
InChIKeyGCKDLEUIFOWICE-LKDIQJBOSA-N
XLogP9.73
TPSA291.45 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds25
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001580.88
LogP ≤ 59.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Analyze (2S,4R)-1-[(2S)-2-[5-[(3R,5S)-5-[[3-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-1-[(2S)-3-methyl-2-[5-[(3R,5S)-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-5-[[4-(1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(3-methylimidazol-4-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-[5-[(3R,5S)-5-[[3-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-1-[(2S)-3-methyl-2-[5-[(3R,5S)-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-5-[[4-(1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(3-methylimidazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2S)-2-[5-[(3R,5S)-5-[[3-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-1-[(2S)-3-methyl-2-[5-[(3R,5S)-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-5-[[4-(1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(3-methylimidazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 146520669) is (2S,4R)-1-[(2S)-2-[5-[(3R,5S)-5-[[3-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-1-[(2S)-3-methyl-2-[5-[(3R,5S)-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-5-[[4-(1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(3-methylimidazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2S)-2-[5-[(3R,5S)-5-[[3-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-1-[(2S)-3-methyl-2-[5-[(3R,5S)-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-5-[[4-(1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(3-methylimidazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2S)-2-[5-[(3R,5S)-5-[[3-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-1-[(2S)-3-methyl-2-[5-[(3R,5S)-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-5-[[4-(1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(3-methylimidazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](Oc3ccc4c(c3)C(=O)N([C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c5cncn5C)cc3)C(C)C)C4)CN2C(=O)[C@H](C(C)C)N2Cc3ccc(O[C@@H]4C[C@@H](C(=O)NCc5ccc(-c6cncs6)cc5)N(C(=O)[C@H](C(C)C)N5Cc6ccccc6C5=O)C4)cc3C2=O)cc1F.
What is the InChIKey of (2S,4R)-1-[(2S)-2-[5-[(3R,5S)-5-[[3-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-1-[(2S)-3-methyl-2-[5-[(3R,5S)-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-5-[[4-(1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(3-methylimidazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is GCKDLEUIFOWICE-LKDIQJBOSA-N. The full InChI is InChI=1S/C86H90FN13O12S2/c1-47(2)74(84(108)95-41-59(101)28-69(95)78(102)90-33-51-13-18-54(19-14-51)72-36-88-44-94(72)8)99-39-57-22-24-60(29-66(57)82(99)106)112-63-32-71(80(104)92-35-53-17-26-65(68(87)27-53)77-50(7)93-46-114-77)97(43-63)86(110)76(49(5)6)100-40-58-23-25-61(30-67(58)83(100)107)111-62-31-70(79(103)91-34-52-15-20-55(21-16-52)73-37-89-45-113-73)96(42-62)85(109)75(48(3)4)98-38-56-11-9-10-12-64(56)81(98)105/h9-27,29-30,36-37,44-49,59,62-63,69-71,74-76,101H,28,31-35,38-43H2,1-8H3,(H,90,102)(H,91,103)(H,92,104)/t59-,62-,63-,69+,70+,71+,74+,75+,76+/m1/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-[5-[(3R,5S)-5-[[3-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-1-[(2S)-3-methyl-2-[5-[(3R,5S)-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-5-[[4-(1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(3-methylimidazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-2-[5-[(3R,5S)-5-[[3-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-1-[(2S)-3-methyl-2-[5-[(3R,5S)-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-5-[[4-(1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(3-methylimidazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1580.88 g/mol, XLogP of 9.73, 25 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-[5-[(3R,5S)-5-[[3-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-1-[(2S)-3-methyl-2-[5-[(3R,5S)-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-5-[[4-(1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(3-methylimidazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 146520669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).