(2S,4R)-1-[(2S)-2-[7-fluoro-6-[(3R,5S)-1-[(2R)-2-[5-[(3R,5S)-1-[(2S)-2-[[hydroxy(phenyl)methyl]amino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-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]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C86H93FN12O12S4 — CID 134492762

IUPAC(2S,4R)-1-[(2S)-2-[7-fluoro-6-[(3R,5S)-1-[(2R)-2-[5-[(3R,5S)-1-[(2S)-2-[[hydroxy(phenyl)methyl]amino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-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]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCSC[C@@H](C(=O)N1C[C@H](Oc2ccc3c(c2F)CN([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c4scnc4C)cc2)C(C)C)C3=O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)N1Cc2ccc(O[C@@H]3C[C@@H](C(=O)NCc4ccc(-c5scnc5C)cc4)N(C(=O)[C@@H](NC(O)c4ccccc4)C(C)(C)C)C3)cc2C1=O
InChIInChI=1S/C86H93FN12O12S4/c1-47(2)72(84(108)96-39-59(100)31-66(96)78(102)88-35-51-15-21-54(22-16-51)73-48(3)91-44-113-73)99-42-65-63(81(99)105)29-30-70(71(65)87)111-62-34-67(79(103)89-36-52-17-23-55(24-18-52)74-49(4)92-45-114-74)97(41-62)83(107)69(43-112-9)95-38-58-27-28-60(32-64(58)82(95)106)110-61-33-68(80(104)90-37-53-19-25-56(26-20-53)75-50(5)93-46-115-75)98(40-61)85(109)76(86(6,7)8)94-77(101)57-13-11-10-12-14-57/h10-30,32,44-47,59,61-62,66-69,72,76-77,94,100-101H,31,33-43H2,1-9H3,(H,88,102)(H,89,103)(H,90,104)/t59-,61-,62-,66+,67+,68+,69+,72+,76-,77?/m1/s1
InChIKeyABQCEDVBXRUJQD-ADNHECMNSA-N
MW1634.03 g/mol
LogP10.79
Rot. Bonds27

About (2S,4R)-1-[(2S)-2-[7-fluoro-6-[(3R,5S)-1-[(2R)-2-[5-[(3R,5S)-1-[(2S)-2-[[hydroxy(phenyl)methyl]amino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-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]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[7-fluoro-6-[(3R,5S)-1-[(2R)-2-[5-[(3R,5S)-1-[(2S)-2-[[hydroxy(phenyl)methyl]amino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-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]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 134492762) has the molecular formula C86H93FN12O12S4 and a molecular weight of 1634.03 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[7-fluoro-6-[(3R,5S)-1-[(2R)-2-[5-[(3R,5S)-1-[(2S)-2-[[hydroxy(phenyl)methyl]amino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-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]-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-[7-fluoro-6-[(3R,5S)-1-[(2R)-2-[5-[(3R,5S)-1-[(2S)-2-[[hydroxy(phenyl)methyl]amino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-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]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID134492762
Molecular FormulaC86H93FN12O12S4
Molecular Weight1634.03 g/mol
Exact Mass1632.59
IUPAC Name(2S,4R)-1-[(2S)-2-[7-fluoro-6-[(3R,5S)-1-[(2R)-2-[5-[(3R,5S)-1-[(2S)-2-[[hydroxy(phenyl)methyl]amino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-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]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCSC[C@@H](C(=O)N1C[C@H](Oc2ccc3c(c2F)CN([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c4scnc4C)cc2)C(C)C)C3=O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)N1Cc2ccc(O[C@@H]3C[C@@H](C(=O)NCc4ccc(-c5scnc5C)cc4)N(C(=O)[C@@H](NC(O)c4ccccc4)C(C)(C)C)C3)cc2C1=O
InChIInChI=1S/C86H93FN12O12S4/c1-47(2)72(84(108)96-39-59(100)31-66(96)78(102)88-35-51-15-21-54(22-16-51)73-48(3)91-44-113-73)99-42-65-63(81(99)105)29-30-70(71(65)87)111-62-34-67(79(103)89-36-52-17-23-55(24-18-52)74-49(4)92-45-114-74)97(41-62)83(107)69(43-112-9)95-38-58-27-28-60(32-64(58)82(95)106)110-61-33-68(80(104)90-37-53-19-25-56(26-20-53)75-50(5)93-46-115-75)98(40-61)85(109)76(86(6,7)8)94-77(101)57-13-11-10-12-14-57/h10-30,32,44-47,59,61-62,66-69,72,76-77,94,100-101H,31,33-43H2,1-9H3,(H,88,102)(H,89,103)(H,90,104)/t59-,61-,62-,66+,67+,68+,69+,72+,76-,77?/m1/s1
InChIKeyABQCEDVBXRUJQD-ADNHECMNSA-N
XLogP10.79
TPSA298.47 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds27
Heavy Atoms115
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001634.03
LogP ≤ 510.79
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2S,4R)-1-[(2S)-2-[7-fluoro-6-[(3R,5S)-1-[(2R)-2-[5-[(3R,5S)-1-[(2S)-2-[[hydroxy(phenyl)methyl]amino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-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]-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-[7-fluoro-6-[(3R,5S)-1-[(2R)-2-[5-[(3R,5S)-1-[(2S)-2-[[hydroxy(phenyl)methyl]amino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-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]-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-[7-fluoro-6-[(3R,5S)-1-[(2R)-2-[5-[(3R,5S)-1-[(2S)-2-[[hydroxy(phenyl)methyl]amino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-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]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 134492762) is (2S,4R)-1-[(2S)-2-[7-fluoro-6-[(3R,5S)-1-[(2R)-2-[5-[(3R,5S)-1-[(2S)-2-[[hydroxy(phenyl)methyl]amino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-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]-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-[7-fluoro-6-[(3R,5S)-1-[(2R)-2-[5-[(3R,5S)-1-[(2S)-2-[[hydroxy(phenyl)methyl]amino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-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]-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-[7-fluoro-6-[(3R,5S)-1-[(2R)-2-[5-[(3R,5S)-1-[(2S)-2-[[hydroxy(phenyl)methyl]amino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-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]-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](Oc2ccc3c(c2F)CN([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c4scnc4C)cc2)C(C)C)C3=O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)N1Cc2ccc(O[C@@H]3C[C@@H](C(=O)NCc4ccc(-c5scnc5C)cc4)N(C(=O)[C@@H](NC(O)c4ccccc4)C(C)(C)C)C3)cc2C1=O.
What is the InChIKey of (2S,4R)-1-[(2S)-2-[7-fluoro-6-[(3R,5S)-1-[(2R)-2-[5-[(3R,5S)-1-[(2S)-2-[[hydroxy(phenyl)methyl]amino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-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]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is ABQCEDVBXRUJQD-ADNHECMNSA-N. The full InChI is InChI=1S/C86H93FN12O12S4/c1-47(2)72(84(108)96-39-59(100)31-66(96)78(102)88-35-51-15-21-54(22-16-51)73-48(3)91-44-113-73)99-42-65-63(81(99)105)29-30-70(71(65)87)111-62-34-67(79(103)89-36-52-17-23-55(24-18-52)74-49(4)92-45-114-74)97(41-62)83(107)69(43-112-9)95-38-58-27-28-60(32-64(58)82(95)106)110-61-33-68(80(104)90-37-53-19-25-56(26-20-53)75-50(5)93-46-115-75)98(40-61)85(109)76(86(6,7)8)94-77(101)57-13-11-10-12-14-57/h10-30,32,44-47,59,61-62,66-69,72,76-77,94,100-101H,31,33-43H2,1-9H3,(H,88,102)(H,89,103)(H,90,104)/t59-,61-,62-,66+,67+,68+,69+,72+,76-,77?/m1/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-[7-fluoro-6-[(3R,5S)-1-[(2R)-2-[5-[(3R,5S)-1-[(2S)-2-[[hydroxy(phenyl)methyl]amino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-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]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-2-[7-fluoro-6-[(3R,5S)-1-[(2R)-2-[5-[(3R,5S)-1-[(2S)-2-[[hydroxy(phenyl)methyl]amino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-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]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1634.03 g/mol, XLogP of 10.79, 27 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-[7-fluoro-6-[(3R,5S)-1-[(2R)-2-[5-[(3R,5S)-1-[(2S)-2-[[hydroxy(phenyl)methyl]amino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-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]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 134492762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).