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

C55H62N8O9S2 — CID 134492782

IUPAC(2S,4S)-4-hydroxy-4-(hydroxymethyl)-1-[(2S)-3-methyl-2-[5-[(3R,5S)-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1cc([C@H](C(=O)N2C[C@H](Oc3ccc4c(c3)C(=O)N([C@H](C(=O)N3C[C@](O)(CO)C[C@H]3C(=O)NCc3ccc(-c5scnc5C)cc3)C(C)C)C4)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)C)on1
InChIInChI=1S/C55H62N8O9S2/c1-30(2)46(45-18-32(5)60-72-45)53(68)61-25-41(20-43(61)50(65)56-22-35-8-12-37(13-9-35)48-33(6)58-28-73-48)71-40-17-16-39-24-62(52(67)42(39)19-40)47(31(3)4)54(69)63-26-55(70,27-64)21-44(63)51(66)57-23-36-10-14-38(15-11-36)49-34(7)59-29-74-49/h8-19,28-31,41,43-44,46-47,64,70H,20-27H2,1-7H3,(H,56,65)(H,57,66)/t41-,43+,44+,46-,47+,55+/m1/s1
InChIKeyVJIPGQCGGSCXEW-VYEPNAMGSA-N
MW1043.28 g/mol
LogP6.57
Rot. Bonds17

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

(2S,4S)-4-hydroxy-4-(hydroxymethyl)-1-[(2S)-3-methyl-2-[5-[(3R,5S)-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 134492782) has the molecular formula C55H62N8O9S2 and a molecular weight of 1043.28 g/mol. Its IUPAC name is (2S,4S)-4-hydroxy-4-(hydroxymethyl)-1-[(2S)-3-methyl-2-[5-[(3R,5S)-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-4-hydroxy-4-(hydroxymethyl)-1-[(2S)-3-methyl-2-[5-[(3R,5S)-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID134492782
Molecular FormulaC55H62N8O9S2
Molecular Weight1043.28 g/mol
Exact Mass1042.41
IUPAC Name(2S,4S)-4-hydroxy-4-(hydroxymethyl)-1-[(2S)-3-methyl-2-[5-[(3R,5S)-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1cc([C@H](C(=O)N2C[C@H](Oc3ccc4c(c3)C(=O)N([C@H](C(=O)N3C[C@](O)(CO)C[C@H]3C(=O)NCc3ccc(-c5scnc5C)cc3)C(C)C)C4)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)C)on1
InChIInChI=1S/C55H62N8O9S2/c1-30(2)46(45-18-32(5)60-72-45)53(68)61-25-41(20-43(61)50(65)56-22-35-8-12-37(13-9-35)48-33(6)58-28-73-48)71-40-17-16-39-24-62(52(67)42(39)19-40)47(31(3)4)54(69)63-26-55(70,27-64)21-44(63)51(66)57-23-36-10-14-38(15-11-36)49-34(7)59-29-74-49/h8-19,28-31,41,43-44,46-47,64,70H,20-27H2,1-7H3,(H,56,65)(H,57,66)/t41-,43+,44+,46-,47+,55+/m1/s1
InChIKeyVJIPGQCGGSCXEW-VYEPNAMGSA-N
XLogP6.57
TPSA220.63 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001043.28
LogP ≤ 56.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze (2S,4S)-4-hydroxy-4-(hydroxymethyl)-1-[(2S)-3-methyl-2-[5-[(3R,5S)-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]-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,4S)-4-hydroxy-4-(hydroxymethyl)-1-[(2S)-3-methyl-2-[5-[(3R,5S)-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-4-hydroxy-4-(hydroxymethyl)-1-[(2S)-3-methyl-2-[5-[(3R,5S)-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 134492782) is (2S,4S)-4-hydroxy-4-(hydroxymethyl)-1-[(2S)-3-methyl-2-[5-[(3R,5S)-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-4-hydroxy-4-(hydroxymethyl)-1-[(2S)-3-methyl-2-[5-[(3R,5S)-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-4-hydroxy-4-(hydroxymethyl)-1-[(2S)-3-methyl-2-[5-[(3R,5S)-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1cc([C@H](C(=O)N2C[C@H](Oc3ccc4c(c3)C(=O)N([C@H](C(=O)N3C[C@](O)(CO)C[C@H]3C(=O)NCc3ccc(-c5scnc5C)cc3)C(C)C)C4)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)C)on1.
What is the InChIKey of (2S,4S)-4-hydroxy-4-(hydroxymethyl)-1-[(2S)-3-methyl-2-[5-[(3R,5S)-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is VJIPGQCGGSCXEW-VYEPNAMGSA-N. The full InChI is InChI=1S/C55H62N8O9S2/c1-30(2)46(45-18-32(5)60-72-45)53(68)61-25-41(20-43(61)50(65)56-22-35-8-12-37(13-9-35)48-33(6)58-28-73-48)71-40-17-16-39-24-62(52(67)42(39)19-40)47(31(3)4)54(69)63-26-55(70,27-64)21-44(63)51(66)57-23-36-10-14-38(15-11-36)49-34(7)59-29-74-49/h8-19,28-31,41,43-44,46-47,64,70H,20-27H2,1-7H3,(H,56,65)(H,57,66)/t41-,43+,44+,46-,47+,55+/m1/s1.
What are the key properties of (2S,4S)-4-hydroxy-4-(hydroxymethyl)-1-[(2S)-3-methyl-2-[5-[(3R,5S)-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S,4S)-4-hydroxy-4-(hydroxymethyl)-1-[(2S)-3-methyl-2-[5-[(3R,5S)-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1043.28 g/mol, XLogP of 6.57, 17 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-hydroxy-4-(hydroxymethyl)-1-[(2S)-3-methyl-2-[5-[(3R,5S)-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 134492782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).