About (2S,4R)-1-[2-[3-[[(3R,5S)-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-2-[3-[(3R,5S)-1-[(2R)-2-[3-[(3R,5S)-1-[(2R)-3,3-dimethyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[4-(1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-1,2-oxazol-5-yl]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-1,2-oxazol-5-yl]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]-2-methylpropanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
(2S,4R)-1-[2-[3-[[(3R,5S)-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-2-[3-[(3R,5S)-1-[(2R)-2-[3-[(3R,5S)-1-[(2R)-3,3-dimethyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[4-(1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-1,2-oxazol-5-yl]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-1,2-oxazol-5-yl]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]-2-methylpropanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 146520221) has the molecular formula C124H140N20O21S4
and a molecular weight of 2374.87 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-[[(3R,5S)-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-2-[3-[(3R,5S)-1-[(2R)-2-[3-[(3R,5S)-1-[(2R)-3,3-dimethyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[4-(1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-1,2-oxazol-5-yl]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-1,2-oxazol-5-yl]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]-2-methylpropanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.
Frequently Asked Questions
What is the IUPAC name of (2S,4R)-1-[2-[3-[[(3R,5S)-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-2-[3-[(3R,5S)-1-[(2R)-2-[3-[(3R,5S)-1-[(2R)-3,3-dimethyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[4-(1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-1,2-oxazol-5-yl]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-1,2-oxazol-5-yl]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]-2-methylpropanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-[[(3R,5S)-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-2-[3-[(3R,5S)-1-[(2R)-2-[3-[(3R,5S)-1-[(2R)-3,3-dimethyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[4-(1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-1,2-oxazol-5-yl]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-1,2-oxazol-5-yl]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]-2-methylpropanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 146520221) is (2S,4R)-1-[2-[3-[[(3R,5S)-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-2-[3-[(3R,5S)-1-[(2R)-2-[3-[(3R,5S)-1-[(2R)-3,3-dimethyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[4-(1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-1,2-oxazol-5-yl]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-1,2-oxazol-5-yl]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]-2-methylpropanoyl]-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-[2-[3-[[(3R,5S)-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-2-[3-[(3R,5S)-1-[(2R)-2-[3-[(3R,5S)-1-[(2R)-3,3-dimethyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[4-(1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-1,2-oxazol-5-yl]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-1,2-oxazol-5-yl]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]-2-methylpropanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-[[(3R,5S)-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-2-[3-[(3R,5S)-1-[(2R)-2-[3-[(3R,5S)-1-[(2R)-3,3-dimethyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[4-(1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-1,2-oxazol-5-yl]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-1,2-oxazol-5-yl]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]-2-methylpropanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1cc([C@H](C(=O)N2C[C@H](Oc3cc([C@H](C(=O)N4C[C@H](Oc5cc([C@H](C(=O)N6C[C@H](OCc7cc([C@H](C(=O)N8C[C@H](OCc9cc(C(C)(C)C(=O)N%10C[C@H](O)C[C@H]%10C(=O)NCc%10ccc(-c%11scnc%11C)cc%10)on9)C[C@H]8C(=O)NCc8ccc(-c9scnc9C)cc8)C(C)C)on7)C[C@H]6C(=O)NCc6ccc(-c7scnc7C)cc6)C(C)(C)C)on5)C[C@H]4C(=O)NCc4ccc(-c5ocnc5C)cc4)C(C)(C)C)on3)C[C@H]2C(=O)NCc2ccc(-c3cncs3)cc2)C(C)(C)C)on1.
What is the InChIKey of (2S,4R)-1-[2-[3-[[(3R,5S)-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-2-[3-[(3R,5S)-1-[(2R)-2-[3-[(3R,5S)-1-[(2R)-3,3-dimethyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[4-(1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-1,2-oxazol-5-yl]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-1,2-oxazol-5-yl]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]-2-methylpropanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is NCEBMTZYMXQRNN-RNBPIMSBSA-N. The full InChI is InChI=1S/C124H140N20O21S4/c1-67(2)103(116(151)140-56-86(43-91(140)112(147)127-52-76-25-35-81(36-26-76)109-71(6)133-65-168-109)157-61-84-41-100(165-137-84)124(17,18)120(155)144-55-85(145)42-90(144)111(146)126-51-75-23-33-80(34-24-75)108-70(5)132-64-167-108)95-40-83(136-161-95)60-156-87-44-92(113(148)128-53-77-27-37-82(38-28-77)110-72(7)134-66-169-110)141(57-87)118(153)105(122(11,12)13)97-47-101(138-163-97)160-89-46-94(115(150)130-50-74-21-31-79(32-22-74)107-69(4)131-62-158-107)143(59-89)119(154)106(123(14,15)16)98-48-102(139-164-98)159-88-45-93(114(149)129-49-73-19-29-78(30-20-73)99-54-125-63-166-99)142(58-88)117(152)104(121(8,9)10)96-39-68(3)135-162-96/h19-41,47-48,54,62-67,85-94,103-106,145H,42-46,49-53,55-61H2,1-18H3,(H,126,146)(H,127,147)(H,128,148)(H,129,149)(H,130,150)/t85-,86-,87-,88-,89-,90+,91+,92+,93+,94+,103-,104-,105-,106-/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-[[(3R,5S)-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-2-[3-[(3R,5S)-1-[(2R)-2-[3-[(3R,5S)-1-[(2R)-3,3-dimethyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[4-(1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-1,2-oxazol-5-yl]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-1,2-oxazol-5-yl]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]-2-methylpropanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-[[(3R,5S)-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-2-[3-[(3R,5S)-1-[(2R)-2-[3-[(3R,5S)-1-[(2R)-3,3-dimethyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[4-(1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-1,2-oxazol-5-yl]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-1,2-oxazol-5-yl]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]-2-methylpropanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 2374.87 g/mol, XLogP of 17.74, 41 rotatable bonds, 6 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[3-[[(3R,5S)-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-2-[3-[(3R,5S)-1-[(2R)-2-[3-[(3R,5S)-1-[(2R)-3,3-dimethyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[4-(1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-1,2-oxazol-5-yl]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-1,2-oxazol-5-yl]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]-2-methylpropanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 146520221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).