(2S,4R)-1-[(2S)-2-[[5-[(3R,5S)-1-[(2S)-2-[7-fluoro-5-[(3R,5S)-1-[(2R)-2-(7-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylsulfanylpropanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-4-methylpentanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C85H96F2N12O12S4 — CID 146520680

IUPAC(2S,4R)-1-[(2S)-2-[[5-[(3R,5S)-1-[(2S)-2-[7-fluoro-5-[(3R,5S)-1-[(2R)-2-(7-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylsulfanylpropanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-4-methylpentanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCSC[C@@H](C(=O)N1C[C@H](Oc2cc(F)c3c(c2)C(=O)N([C@H](C(=O)N2C[C@H](OCC(C)CCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)C[C@H]2C(=O)NCc2ccc(-c4scnc4C)cc2)C(C)C)C3)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)N1Cc2c(F)cccc2C1=O
InChIInChI=1S/C85H96F2N12O12S4/c1-46(2)72(99-40-64-62(81(99)106)29-58(30-66(64)87)111-60-32-69(79(104)90-35-53-19-25-56(26-20-53)75-50(6)93-45-115-75)96(38-60)82(107)70(42-112-10)98-39-63-61(80(98)105)12-11-13-65(63)86)83(108)97-37-59(31-68(97)78(103)89-34-52-17-23-55(24-18-52)74-49(5)92-44-114-74)110-41-47(3)14-27-71(101)94-76(85(7,8)9)84(109)95-36-57(100)28-67(95)77(102)88-33-51-15-21-54(22-16-51)73-48(4)91-43-113-73/h11-13,15-26,29-30,43-47,57,59-60,67-70,72,76,100H,14,27-28,31-42H2,1-10H3,(H,88,102)(H,89,103)(H,90,104)(H,94,101)/t47?,57-,59-,60-,67+,68+,69+,70+,72+,76-/m1/s1
InChIKeyMTUBCWYAZAQBAI-NEBIVOEQSA-N
MW1644.04 g/mol
LogP10.82
Rot. Bonds29

About (2S,4R)-1-[(2S)-2-[[5-[(3R,5S)-1-[(2S)-2-[7-fluoro-5-[(3R,5S)-1-[(2R)-2-(7-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylsulfanylpropanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-4-methylpentanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[[5-[(3R,5S)-1-[(2S)-2-[7-fluoro-5-[(3R,5S)-1-[(2R)-2-(7-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylsulfanylpropanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-4-methylpentanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 146520680) has the molecular formula C85H96F2N12O12S4 and a molecular weight of 1644.04 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[5-[(3R,5S)-1-[(2S)-2-[7-fluoro-5-[(3R,5S)-1-[(2R)-2-(7-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylsulfanylpropanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-4-methylpentanoyl]amino]-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-[[5-[(3R,5S)-1-[(2S)-2-[7-fluoro-5-[(3R,5S)-1-[(2R)-2-(7-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylsulfanylpropanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-4-methylpentanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID146520680
Molecular FormulaC85H96F2N12O12S4
Molecular Weight1644.04 g/mol
Exact Mass1642.61
IUPAC Name(2S,4R)-1-[(2S)-2-[[5-[(3R,5S)-1-[(2S)-2-[7-fluoro-5-[(3R,5S)-1-[(2R)-2-(7-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylsulfanylpropanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-4-methylpentanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCSC[C@@H](C(=O)N1C[C@H](Oc2cc(F)c3c(c2)C(=O)N([C@H](C(=O)N2C[C@H](OCC(C)CCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)C[C@H]2C(=O)NCc2ccc(-c4scnc4C)cc2)C(C)C)C3)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)N1Cc2c(F)cccc2C1=O
InChIInChI=1S/C85H96F2N12O12S4/c1-46(2)72(99-40-64-62(81(99)106)29-58(30-66(64)87)111-60-32-69(79(104)90-35-53-19-25-56(26-20-53)75-50(6)93-45-115-75)96(38-60)82(107)70(42-112-10)98-39-63-61(80(98)105)12-11-13-65(63)86)83(108)97-37-59(31-68(97)78(103)89-34-52-17-23-55(24-18-52)74-49(5)92-44-114-74)110-41-47(3)14-27-71(101)94-76(85(7,8)9)84(109)95-36-57(100)28-67(95)77(102)88-33-51-15-21-54(22-16-51)73-48(4)91-43-113-73/h11-13,15-26,29-30,43-47,57,59-60,67-70,72,76,100H,14,27-28,31-42H2,1-10H3,(H,88,102)(H,89,103)(H,90,104)(H,94,101)/t47?,57-,59-,60-,67+,68+,69+,70+,72+,76-/m1/s1
InChIKeyMTUBCWYAZAQBAI-NEBIVOEQSA-N
XLogP10.82
TPSA295.31 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds29
Heavy Atoms115
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001644.04
LogP ≤ 510.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Analyze (2S,4R)-1-[(2S)-2-[[5-[(3R,5S)-1-[(2S)-2-[7-fluoro-5-[(3R,5S)-1-[(2R)-2-(7-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylsulfanylpropanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-4-methylpentanoyl]amino]-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-[[5-[(3R,5S)-1-[(2S)-2-[7-fluoro-5-[(3R,5S)-1-[(2R)-2-(7-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylsulfanylpropanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-4-methylpentanoyl]amino]-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-[[5-[(3R,5S)-1-[(2S)-2-[7-fluoro-5-[(3R,5S)-1-[(2R)-2-(7-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylsulfanylpropanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-4-methylpentanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 146520680) is (2S,4R)-1-[(2S)-2-[[5-[(3R,5S)-1-[(2S)-2-[7-fluoro-5-[(3R,5S)-1-[(2R)-2-(7-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylsulfanylpropanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-4-methylpentanoyl]amino]-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-[[5-[(3R,5S)-1-[(2S)-2-[7-fluoro-5-[(3R,5S)-1-[(2R)-2-(7-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylsulfanylpropanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-4-methylpentanoyl]amino]-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-[[5-[(3R,5S)-1-[(2S)-2-[7-fluoro-5-[(3R,5S)-1-[(2R)-2-(7-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylsulfanylpropanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-4-methylpentanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is CSC[C@@H](C(=O)N1C[C@H](Oc2cc(F)c3c(c2)C(=O)N([C@H](C(=O)N2C[C@H](OCC(C)CCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)C[C@H]2C(=O)NCc2ccc(-c4scnc4C)cc2)C(C)C)C3)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)N1Cc2c(F)cccc2C1=O.
What is the InChIKey of (2S,4R)-1-[(2S)-2-[[5-[(3R,5S)-1-[(2S)-2-[7-fluoro-5-[(3R,5S)-1-[(2R)-2-(7-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylsulfanylpropanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-4-methylpentanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is MTUBCWYAZAQBAI-NEBIVOEQSA-N. The full InChI is InChI=1S/C85H96F2N12O12S4/c1-46(2)72(99-40-64-62(81(99)106)29-58(30-66(64)87)111-60-32-69(79(104)90-35-53-19-25-56(26-20-53)75-50(6)93-45-115-75)96(38-60)82(107)70(42-112-10)98-39-63-61(80(98)105)12-11-13-65(63)86)83(108)97-37-59(31-68(97)78(103)89-34-52-17-23-55(24-18-52)74-49(5)92-44-114-74)110-41-47(3)14-27-71(101)94-76(85(7,8)9)84(109)95-36-57(100)28-67(95)77(102)88-33-51-15-21-54(22-16-51)73-48(4)91-43-113-73/h11-13,15-26,29-30,43-47,57,59-60,67-70,72,76,100H,14,27-28,31-42H2,1-10H3,(H,88,102)(H,89,103)(H,90,104)(H,94,101)/t47?,57-,59-,60-,67+,68+,69+,70+,72+,76-/m1/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-[[5-[(3R,5S)-1-[(2S)-2-[7-fluoro-5-[(3R,5S)-1-[(2R)-2-(7-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylsulfanylpropanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-4-methylpentanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-2-[[5-[(3R,5S)-1-[(2S)-2-[7-fluoro-5-[(3R,5S)-1-[(2R)-2-(7-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylsulfanylpropanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-4-methylpentanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1644.04 g/mol, XLogP of 10.82, 29 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-[[5-[(3R,5S)-1-[(2S)-2-[7-fluoro-5-[(3R,5S)-1-[(2R)-2-(7-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylsulfanylpropanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-4-methylpentanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 146520680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).