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

C56H65N9O9S — CID 134492550

IUPAC(2S,4R)-N-[[4-(1,5-dimethylimidazol-4-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-2-[5-[(3R,5S)-1-[(2S)-2-(3-methoxy-5-oxo-2H-pyrrol-1-yl)-3-methylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide
SMILESCOC1=CC(=O)N([C@H](C(=O)N2C[C@H](Oc3ccc4c(c3)C(=O)N([C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c5ncn(C)c5C)cc3)C(C)C)C4)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)C)C1
InChIInChI=1S/C56H65N9O9S/c1-31(2)49(64-27-42(73-8)22-47(64)67)55(71)63-28-43(21-46(63)53(69)58-24-36-11-15-38(16-12-36)51-33(5)60-30-75-51)74-41-18-17-39-25-65(54(70)44(39)20-41)50(32(3)4)56(72)62-26-40(66)19-45(62)52(68)57-23-35-9-13-37(14-10-35)48-34(6)61(7)29-59-48/h9-18,20,22,29-32,40,43,45-46,49-50,66H,19,21,23-28H2,1-8H3,(H,57,68)(H,58,69)/t40-,43-,45+,46+,49+,50+/m1/s1
InChIKeyASLVPLUQWFRVSC-MAVUECJUSA-N
MW1040.26 g/mol
LogP5.15
Rot. Bonds17

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

(2S,4R)-N-[[4-(1,5-dimethylimidazol-4-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-2-[5-[(3R,5S)-1-[(2S)-2-(3-methoxy-5-oxo-2H-pyrrol-1-yl)-3-methylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 134492550) has the molecular formula C56H65N9O9S and a molecular weight of 1040.26 g/mol. Its IUPAC name is (2S,4R)-N-[[4-(1,5-dimethylimidazol-4-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-2-[5-[(3R,5S)-1-[(2S)-2-(3-methoxy-5-oxo-2H-pyrrol-1-yl)-3-methylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[[4-(1,5-dimethylimidazol-4-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-2-[5-[(3R,5S)-1-[(2S)-2-(3-methoxy-5-oxo-2H-pyrrol-1-yl)-3-methylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide
PubChem CID134492550
Molecular FormulaC56H65N9O9S
Molecular Weight1040.26 g/mol
Exact Mass1039.46
IUPAC Name(2S,4R)-N-[[4-(1,5-dimethylimidazol-4-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-2-[5-[(3R,5S)-1-[(2S)-2-(3-methoxy-5-oxo-2H-pyrrol-1-yl)-3-methylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide
SMILESCOC1=CC(=O)N([C@H](C(=O)N2C[C@H](Oc3ccc4c(c3)C(=O)N([C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c5ncn(C)c5C)cc3)C(C)C)C4)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)C)C1
InChIInChI=1S/C56H65N9O9S/c1-31(2)49(64-27-42(73-8)22-47(64)67)55(71)63-28-43(21-46(63)53(69)58-24-36-11-15-38(16-12-36)51-33(5)60-30-75-51)74-41-18-17-39-25-65(54(70)44(39)20-41)50(32(3)4)56(72)62-26-40(66)19-45(62)52(68)57-23-35-9-13-37(14-10-35)48-34(6)61(7)29-59-48/h9-18,20,22,29-32,40,43,45-46,49-50,66H,19,21,23-28H2,1-8H3,(H,57,68)(H,58,69)/t40-,43-,45+,46+,49+,50+/m1/s1
InChIKeyASLVPLUQWFRVSC-MAVUECJUSA-N
XLogP5.15
TPSA208.84 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001040.26
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze (2S,4R)-N-[[4-(1,5-dimethylimidazol-4-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-2-[5-[(3R,5S)-1-[(2S)-2-(3-methoxy-5-oxo-2H-pyrrol-1-yl)-3-methylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[[4-(1,5-dimethylimidazol-4-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-2-[5-[(3R,5S)-1-[(2S)-2-(3-methoxy-5-oxo-2H-pyrrol-1-yl)-3-methylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[[4-(1,5-dimethylimidazol-4-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-2-[5-[(3R,5S)-1-[(2S)-2-(3-methoxy-5-oxo-2H-pyrrol-1-yl)-3-methylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide (CID 134492550) is (2S,4R)-N-[[4-(1,5-dimethylimidazol-4-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-2-[5-[(3R,5S)-1-[(2S)-2-(3-methoxy-5-oxo-2H-pyrrol-1-yl)-3-methylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[[4-(1,5-dimethylimidazol-4-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-2-[5-[(3R,5S)-1-[(2S)-2-(3-methoxy-5-oxo-2H-pyrrol-1-yl)-3-methylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[[4-(1,5-dimethylimidazol-4-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-2-[5-[(3R,5S)-1-[(2S)-2-(3-methoxy-5-oxo-2H-pyrrol-1-yl)-3-methylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide is COC1=CC(=O)N([C@H](C(=O)N2C[C@H](Oc3ccc4c(c3)C(=O)N([C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c5ncn(C)c5C)cc3)C(C)C)C4)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)C)C1.
What is the InChIKey of (2S,4R)-N-[[4-(1,5-dimethylimidazol-4-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-2-[5-[(3R,5S)-1-[(2S)-2-(3-methoxy-5-oxo-2H-pyrrol-1-yl)-3-methylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide?
The InChIKey is ASLVPLUQWFRVSC-MAVUECJUSA-N. The full InChI is InChI=1S/C56H65N9O9S/c1-31(2)49(64-27-42(73-8)22-47(64)67)55(71)63-28-43(21-46(63)53(69)58-24-36-11-15-38(16-12-36)51-33(5)60-30-75-51)74-41-18-17-39-25-65(54(70)44(39)20-41)50(32(3)4)56(72)62-26-40(66)19-45(62)52(68)57-23-35-9-13-37(14-10-35)48-34(6)61(7)29-59-48/h9-18,20,22,29-32,40,43,45-46,49-50,66H,19,21,23-28H2,1-8H3,(H,57,68)(H,58,69)/t40-,43-,45+,46+,49+,50+/m1/s1.
What are the key properties of (2S,4R)-N-[[4-(1,5-dimethylimidazol-4-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-2-[5-[(3R,5S)-1-[(2S)-2-(3-methoxy-5-oxo-2H-pyrrol-1-yl)-3-methylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide?
(2S,4R)-N-[[4-(1,5-dimethylimidazol-4-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-2-[5-[(3R,5S)-1-[(2S)-2-(3-methoxy-5-oxo-2H-pyrrol-1-yl)-3-methylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 1040.26 g/mol, XLogP of 5.15, 17 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[[4-(1,5-dimethylimidazol-4-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-2-[5-[(3R,5S)-1-[(2S)-2-(3-methoxy-5-oxo-2H-pyrrol-1-yl)-3-methylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 134492550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).