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

C54H63FN8O8S2 — CID 139545671

IUPAC(2S,4R)-1-[(2S)-2-[5-[(3R,5S)-1-[(2S)-3,3-dimethyl-2-(propanoylamino)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-4-fluoro-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCCC(=O)N[C@H](C(=O)N1C[C@H](Oc2ccc3c(c2F)C(=O)N([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c4scnc4C)cc2)C(C)C)C3)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C
InChIInChI=1S/C54H63FN8O8S2/c1-9-42(65)60-48(54(6,7)8)53(70)62-26-38(21-40(62)50(67)57-23-33-12-16-35(17-13-33)47-31(5)59-28-73-47)71-41-19-18-36-24-63(51(68)43(36)44(41)55)45(29(2)3)52(69)61-25-37(64)20-39(61)49(66)56-22-32-10-14-34(15-11-32)46-30(4)58-27-72-46/h10-19,27-29,37-40,45,48,64H,9,20-26H2,1-8H3,(H,56,66)(H,57,67)(H,60,65)/t37-,38-,39+,40+,45+,48-/m1/s1
InChIKeyVOQAZAXVEOLVIA-KSOOYRGWSA-N
MW1035.28 g/mol
LogP6.55
Rot. Bonds16

About (2S,4R)-1-[(2S)-2-[5-[(3R,5S)-1-[(2S)-3,3-dimethyl-2-(propanoylamino)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-4-fluoro-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-[5-[(3R,5S)-1-[(2S)-3,3-dimethyl-2-(propanoylamino)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-4-fluoro-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 139545671) has the molecular formula C54H63FN8O8S2 and a molecular weight of 1035.28 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[5-[(3R,5S)-1-[(2S)-3,3-dimethyl-2-(propanoylamino)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-4-fluoro-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-[5-[(3R,5S)-1-[(2S)-3,3-dimethyl-2-(propanoylamino)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-4-fluoro-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 CID139545671
Molecular FormulaC54H63FN8O8S2
Molecular Weight1035.28 g/mol
Exact Mass1034.42
IUPAC Name(2S,4R)-1-[(2S)-2-[5-[(3R,5S)-1-[(2S)-3,3-dimethyl-2-(propanoylamino)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-4-fluoro-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCCC(=O)N[C@H](C(=O)N1C[C@H](Oc2ccc3c(c2F)C(=O)N([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c4scnc4C)cc2)C(C)C)C3)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C
InChIInChI=1S/C54H63FN8O8S2/c1-9-42(65)60-48(54(6,7)8)53(70)62-26-38(21-40(62)50(67)57-23-33-12-16-35(17-13-33)47-31(5)59-28-73-47)71-41-19-18-36-24-63(51(68)43(36)44(41)55)45(29(2)3)52(69)61-25-37(64)20-39(61)49(66)56-22-32-10-14-34(15-11-32)46-30(4)58-27-72-46/h10-19,27-29,37-40,45,48,64H,9,20-26H2,1-8H3,(H,56,66)(H,57,67)(H,60,65)/t37-,38-,39+,40+,45+,48-/m1/s1
InChIKeyVOQAZAXVEOLVIA-KSOOYRGWSA-N
XLogP6.55
TPSA203.47 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001035.28
LogP ≤ 56.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze (2S,4R)-1-[(2S)-2-[5-[(3R,5S)-1-[(2S)-3,3-dimethyl-2-(propanoylamino)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-4-fluoro-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-[5-[(3R,5S)-1-[(2S)-3,3-dimethyl-2-(propanoylamino)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-4-fluoro-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-[5-[(3R,5S)-1-[(2S)-3,3-dimethyl-2-(propanoylamino)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-4-fluoro-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 139545671) is (2S,4R)-1-[(2S)-2-[5-[(3R,5S)-1-[(2S)-3,3-dimethyl-2-(propanoylamino)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-4-fluoro-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-[5-[(3R,5S)-1-[(2S)-3,3-dimethyl-2-(propanoylamino)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-4-fluoro-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-[5-[(3R,5S)-1-[(2S)-3,3-dimethyl-2-(propanoylamino)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-4-fluoro-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 CCC(=O)N[C@H](C(=O)N1C[C@H](Oc2ccc3c(c2F)C(=O)N([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c4scnc4C)cc2)C(C)C)C3)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C.
What is the InChIKey of (2S,4R)-1-[(2S)-2-[5-[(3R,5S)-1-[(2S)-3,3-dimethyl-2-(propanoylamino)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-4-fluoro-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 VOQAZAXVEOLVIA-KSOOYRGWSA-N. The full InChI is InChI=1S/C54H63FN8O8S2/c1-9-42(65)60-48(54(6,7)8)53(70)62-26-38(21-40(62)50(67)57-23-33-12-16-35(17-13-33)47-31(5)59-28-73-47)71-41-19-18-36-24-63(51(68)43(36)44(41)55)45(29(2)3)52(69)61-25-37(64)20-39(61)49(66)56-22-32-10-14-34(15-11-32)46-30(4)58-27-72-46/h10-19,27-29,37-40,45,48,64H,9,20-26H2,1-8H3,(H,56,66)(H,57,67)(H,60,65)/t37-,38-,39+,40+,45+,48-/m1/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-[5-[(3R,5S)-1-[(2S)-3,3-dimethyl-2-(propanoylamino)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-4-fluoro-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-[5-[(3R,5S)-1-[(2S)-3,3-dimethyl-2-(propanoylamino)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-4-fluoro-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 1035.28 g/mol, XLogP of 6.55, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-[5-[(3R,5S)-1-[(2S)-3,3-dimethyl-2-(propanoylamino)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-4-fluoro-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 139545671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).