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

C84H85N13O13S2 — CID 139475326

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

(2S,4R)-4-hydroxy-1-[(2S)-2-[5-[(3R,5S)-1-[(2S,3S)-3-hydroxy-2-[5-[(3R,5S)-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-1-[1-(3-oxo-1H-isoindol-2-yl)cyclopropanecarbonyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 139475326) has the molecular formula C84H85N13O13S2 and a molecular weight of 1548.82 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[(2S)-2-[5-[(3R,5S)-1-[(2S,3S)-3-hydroxy-2-[5-[(3R,5S)-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-1-[1-(3-oxo-1H-isoindol-2-yl)cyclopropanecarbonyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-hydroxy-1-[(2S)-2-[5-[(3R,5S)-1-[(2S,3S)-3-hydroxy-2-[5-[(3R,5S)-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-1-[1-(3-oxo-1H-isoindol-2-yl)cyclopropanecarbonyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 139475326
• Molecular Formula: C84H85N13O13S2
• Molecular Weight: 1548.82 g/mol
• Exact Mass: 1547.58
• IUPAC Name: (2S,4R)-4-hydroxy-1-[(2S)-2-[5-[(3R,5S)-1-[(2S,3S)-3-hydroxy-2-[5-[(3R,5S)-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-1-[1-(3-oxo-1H-isoindol-2-yl)cyclopropanecarbonyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: 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(-c5ccn[nH]5)cc3)C(C)C)C4)CN2C(=O)[C@H]([C@H](C)O)N2Cc3ccc(O[C@@H]4C[C@@H](C(=O)NCc5ccc(-c6scnc6C)cc5)N(C(=O)C5(N6Cc7ccccc7C6=O)CC5)C4)cc3C2=O)cc1
• InChI: InChI=1S/C84H85N13O13S2/c1-46(2)71(81(106)92-41-59(99)30-68(92)75(100)85-35-50-10-16-53(17-11-50)67-26-29-90-91-67)95-38-57-22-24-60(31-65(57)78(95)103)109-62-33-69(76(101)86-36-51-12-18-54(19-13-51)73-47(3)88-44-111-73)93(42-62)82(107)72(49(5)98)96-39-58-23-25-61(32-66(58)79(96)104)110-63-34-70(77(102)87-37-52-14-20-55(21-15-52)74-48(4)89-45-112-74)94(43-63)83(108)84(27-28-84)97-40-56-8-6-7-9-64(56)80(97)105/h6-26,29,31-32,44-46,49,59,62-63,68-72,98-99H,27-28,30,33-43H2,1-5H3,(H,85,100)(H,86,101)(H,87,102)(H,90,91)/t49-,59+,62+,63+,68-,69-,70-,71-,72-/m0/s1
• InChIKey: LSPRBAWMGPFNCC-NFKUBFIUSA-N
• XLogP: 8.12
• TPSA: 322.54 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 24
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1548.82
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-1-[(2S)-2-[5-[(3R,5S)-1-[(2S,3S)-3-hydroxy-2-[5-[(3R,5S)-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-1-[1-(3-oxo-1H-isoindol-2-yl)cyclopropanecarbonyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-4-hydroxy-1-[(2S)-2-[5-[(3R,5S)-1-[(2S,3S)-3-hydroxy-2-[5-[(3R,5S)-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-1-[1-(3-oxo-1H-isoindol-2-yl)cyclopropanecarbonyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 139475326) is (2S,4R)-4-hydroxy-1-[(2S)-2-[5-[(3R,5S)-1-[(2S,3S)-3-hydroxy-2-[5-[(3R,5S)-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-1-[1-(3-oxo-1H-isoindol-2-yl)cyclopropanecarbonyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-4-hydroxy-1-[(2S)-2-[5-[(3R,5S)-1-[(2S,3S)-3-hydroxy-2-[5-[(3R,5S)-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-1-[1-(3-oxo-1H-isoindol-2-yl)cyclopropanecarbonyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-4-hydroxy-1-[(2S)-2-[5-[(3R,5S)-1-[(2S,3S)-3-hydroxy-2-[5-[(3R,5S)-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-1-[1-(3-oxo-1H-isoindol-2-yl)cyclopropanecarbonyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-N-[[4-(1H-pyrazol-5-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(-c5ccn[nH]5)cc3)C(C)C)C4)CN2C(=O)[C@H]([C@H](C)O)N2Cc3ccc(O[C@@H]4C[C@@H](C(=O)NCc5ccc(-c6scnc6C)cc5)N(C(=O)C5(N6Cc7ccccc7C6=O)CC5)C4)cc3C2=O)cc1.

What is the InChIKey of (2S,4R)-4-hydroxy-1-[(2S)-2-[5-[(3R,5S)-1-[(2S,3S)-3-hydroxy-2-[5-[(3R,5S)-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-1-[1-(3-oxo-1H-isoindol-2-yl)cyclopropanecarbonyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is LSPRBAWMGPFNCC-NFKUBFIUSA-N. The full InChI is InChI=1S/C84H85N13O13S2/c1-46(2)71(81(106)92-41-59(99)30-68(92)75(100)85-35-50-10-16-53(17-11-50)67-26-29-90-91-67)95-38-57-22-24-60(31-65(57)78(95)103)109-62-33-69(76(101)86-36-51-12-18-54(19-13-51)73-47(3)88-44-111-73)93(42-62)82(107)72(49(5)98)96-39-58-23-25-61(32-66(58)79(96)104)110-63-34-70(77(102)87-37-52-14-20-55(21-15-52)74-48(4)89-45-112-74)94(43-63)83(108)84(27-28-84)97-40-56-8-6-7-9-64(56)80(97)105/h6-26,29,31-32,44-46,49,59,62-63,68-72,98-99H,27-28,30,33-43H2,1-5H3,(H,85,100)(H,86,101)(H,87,102)(H,90,91)/t49-,59+,62+,63+,68-,69-,70-,71-,72-/m0/s1.

What are the key properties of (2S,4R)-4-hydroxy-1-[(2S)-2-[5-[(3R,5S)-1-[(2S,3S)-3-hydroxy-2-[5-[(3R,5S)-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-1-[1-(3-oxo-1H-isoindol-2-yl)cyclopropanecarbonyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-4-hydroxy-1-[(2S)-2-[5-[(3R,5S)-1-[(2S,3S)-3-hydroxy-2-[5-[(3R,5S)-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-1-[1-(3-oxo-1H-isoindol-2-yl)cyclopropanecarbonyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1548.82 g/mol, XLogP of 8.12, 24 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-hydroxy-1-[(2S)-2-[5-[(3R,5S)-1-[(2S,3S)-3-hydroxy-2-[5-[(3R,5S)-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-1-[1-(3-oxo-1H-isoindol-2-yl)cyclopropanecarbonyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 139475326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).