(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[(1S)-1-[4-(1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-5-[[4-(1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-N-[[4-(1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C73H82N12O12S3 — CID 134492753

IUPAC(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[(1S)-1-[4-(1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-5-[[4-(1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-N-[[4-(1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1cc([C@H](C(=O)N2C[C@H](OCc3cc([C@H](C(=O)N4C[C@H](OCc5cc([C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)NCc6ccc(-c7cncs7)cc6)C(C)C)on5)C[C@H]4C(=O)NCc4ccc(-c5cncs5)cc4)C(C)C)on3)C[C@H]2C(=O)N[C@@H](C)c2ccc(-c3cncs3)cc2)C(C)C)on1
InChIInChI=1S/C73H82N12O12S3/c1-40(2)65(59-21-43(7)80-95-59)72(91)85-34-55(26-58(85)70(89)79-44(8)47-17-19-50(20-18-47)64-31-76-39-100-64)94-36-52-23-61(97-82-52)67(42(5)6)73(92)84-33-54(25-57(84)69(88)78-28-46-11-15-49(16-12-46)63-30-75-38-99-63)93-35-51-22-60(96-81-51)66(41(3)4)71(90)83-32-53(86)24-56(83)68(87)77-27-45-9-13-48(14-10-45)62-29-74-37-98-62/h9-23,29-31,37-42,44,53-58,65-67,86H,24-28,32-36H2,1-8H3,(H,77,87)(H,78,88)(H,79,89)/t44-,53+,54+,55+,56-,57-,58-,65+,66+,67+/m0/s1
InChIKeyIGWTXWOCLRNGTM-UGTAZUNOSA-N
MW1415.73 g/mol
LogP10.39
Rot. Bonds27

About (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[(1S)-1-[4-(1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-5-[[4-(1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-N-[[4-(1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[(1S)-1-[4-(1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-5-[[4-(1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-N-[[4-(1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 134492753) has the molecular formula C73H82N12O12S3 and a molecular weight of 1415.73 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[(1S)-1-[4-(1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-5-[[4-(1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-N-[[4-(1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[(1S)-1-[4-(1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-5-[[4-(1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-N-[[4-(1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID134492753
Molecular FormulaC73H82N12O12S3
Molecular Weight1415.73 g/mol
Exact Mass1414.53
IUPAC Name(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[(1S)-1-[4-(1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-5-[[4-(1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-N-[[4-(1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1cc([C@H](C(=O)N2C[C@H](OCc3cc([C@H](C(=O)N4C[C@H](OCc5cc([C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)NCc6ccc(-c7cncs7)cc6)C(C)C)on5)C[C@H]4C(=O)NCc4ccc(-c5cncs5)cc4)C(C)C)on3)C[C@H]2C(=O)N[C@@H](C)c2ccc(-c3cncs3)cc2)C(C)C)on1
InChIInChI=1S/C73H82N12O12S3/c1-40(2)65(59-21-43(7)80-95-59)72(91)85-34-55(26-58(85)70(89)79-44(8)47-17-19-50(20-18-47)64-31-76-39-100-64)94-36-52-23-61(97-82-52)67(42(5)6)73(92)84-33-54(25-57(84)69(88)78-28-46-11-15-49(16-12-46)63-30-75-38-99-63)93-35-51-22-60(96-81-51)66(41(3)4)71(90)83-32-53(86)24-56(83)68(87)77-27-45-9-13-48(14-10-45)62-29-74-37-98-62/h9-23,29-31,37-42,44,53-58,65-67,86H,24-28,32-36H2,1-8H3,(H,77,87)(H,78,88)(H,79,89)/t44-,53+,54+,55+,56-,57-,58-,65+,66+,67+/m0/s1
InChIKeyIGWTXWOCLRNGTM-UGTAZUNOSA-N
XLogP10.39
TPSA303.68 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds27
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001415.73
LogP ≤ 510.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Analyze (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[(1S)-1-[4-(1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-5-[[4-(1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-N-[[4-(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)-4-hydroxy-1-[(2R)-3-methyl-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[(1S)-1-[4-(1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-5-[[4-(1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-N-[[4-(1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[(1S)-1-[4-(1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-5-[[4-(1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-N-[[4-(1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 134492753) is (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[(1S)-1-[4-(1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-5-[[4-(1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-N-[[4-(1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[(1S)-1-[4-(1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-5-[[4-(1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-N-[[4-(1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[(1S)-1-[4-(1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-5-[[4-(1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-N-[[4-(1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1cc([C@H](C(=O)N2C[C@H](OCc3cc([C@H](C(=O)N4C[C@H](OCc5cc([C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)NCc6ccc(-c7cncs7)cc6)C(C)C)on5)C[C@H]4C(=O)NCc4ccc(-c5cncs5)cc4)C(C)C)on3)C[C@H]2C(=O)N[C@@H](C)c2ccc(-c3cncs3)cc2)C(C)C)on1.
What is the InChIKey of (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[(1S)-1-[4-(1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-5-[[4-(1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-N-[[4-(1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is IGWTXWOCLRNGTM-UGTAZUNOSA-N. The full InChI is InChI=1S/C73H82N12O12S3/c1-40(2)65(59-21-43(7)80-95-59)72(91)85-34-55(26-58(85)70(89)79-44(8)47-17-19-50(20-18-47)64-31-76-39-100-64)94-36-52-23-61(97-82-52)67(42(5)6)73(92)84-33-54(25-57(84)69(88)78-28-46-11-15-49(16-12-46)63-30-75-38-99-63)93-35-51-22-60(96-81-51)66(41(3)4)71(90)83-32-53(86)24-56(83)68(87)77-27-45-9-13-48(14-10-45)62-29-74-37-98-62/h9-23,29-31,37-42,44,53-58,65-67,86H,24-28,32-36H2,1-8H3,(H,77,87)(H,78,88)(H,79,89)/t44-,53+,54+,55+,56-,57-,58-,65+,66+,67+/m0/s1.
What are the key properties of (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[(1S)-1-[4-(1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-5-[[4-(1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-N-[[4-(1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[(1S)-1-[4-(1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-5-[[4-(1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-N-[[4-(1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1415.73 g/mol, XLogP of 10.39, 27 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[(1S)-1-[4-(1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-5-[[4-(1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-N-[[4-(1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 134492753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).