(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-[6-[(3R,5S)-1-[3-methyl-2-[3-[[(3R,5S)-1-[(2S)-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]oxymethyl]-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-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C78H86N12O13S2 — CID 139545723

IUPAC(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-[6-[(3R,5S)-1-[3-methyl-2-[3-[[(3R,5S)-1-[(2S)-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]oxymethyl]-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-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1cc([C@@H](C(=O)N2C[C@H](OCc3cc(C(C(=O)N4C[C@H](Oc5ccc6c(c5)CN([C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc5ccc(-c7cnco7)cc5)C(C)C)C6=O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)C)on3)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)C)on1
InChIInChI=1S/C78H86N12O13S2/c1-42(2)67(64-24-45(7)85-102-64)76(96)88-36-58(28-62(88)73(93)81-31-49-12-18-52(19-13-49)70-46(8)83-40-104-70)99-38-55-26-65(103-86-55)68(43(3)4)77(97)89-37-59(29-63(89)74(94)82-32-50-14-20-53(21-15-50)71-47(9)84-41-105-71)101-57-22-23-60-54(25-57)34-90(75(60)95)69(44(5)6)78(98)87-35-56(91)27-61(87)72(92)80-30-48-10-16-51(17-11-48)66-33-79-39-100-66/h10-26,33,39-44,56,58-59,61-63,67-69,91H,27-32,34-38H2,1-9H3,(H,80,92)(H,81,93)(H,82,94)/t56-,58-,59-,61+,62+,63+,67+,68?,69+/m1/s1
InChIKeyLGKUMUKKVSQACP-POXMDPAISA-N
MW1463.75 g/mol
LogP10.10
Rot. Bonds26

About (2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-[6-[(3R,5S)-1-[3-methyl-2-[3-[[(3R,5S)-1-[(2S)-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]oxymethyl]-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-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-[6-[(3R,5S)-1-[3-methyl-2-[3-[[(3R,5S)-1-[(2S)-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]oxymethyl]-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-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 139545723) has the molecular formula C78H86N12O13S2 and a molecular weight of 1463.75 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-[6-[(3R,5S)-1-[3-methyl-2-[3-[[(3R,5S)-1-[(2S)-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]oxymethyl]-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-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-[6-[(3R,5S)-1-[3-methyl-2-[3-[[(3R,5S)-1-[(2S)-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]oxymethyl]-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-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID139545723
Molecular FormulaC78H86N12O13S2
Molecular Weight1463.75 g/mol
Exact Mass1462.59
IUPAC Name(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-[6-[(3R,5S)-1-[3-methyl-2-[3-[[(3R,5S)-1-[(2S)-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]oxymethyl]-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-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1cc([C@@H](C(=O)N2C[C@H](OCc3cc(C(C(=O)N4C[C@H](Oc5ccc6c(c5)CN([C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc5ccc(-c7cnco7)cc5)C(C)C)C6=O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)C)on3)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)C)on1
InChIInChI=1S/C78H86N12O13S2/c1-42(2)67(64-24-45(7)85-102-64)76(96)88-36-58(28-62(88)73(93)81-31-49-12-18-52(19-13-49)70-46(8)83-40-104-70)99-38-55-26-65(103-86-55)68(43(3)4)77(97)89-37-59(29-63(89)74(94)82-32-50-14-20-53(21-15-50)71-47(9)84-41-105-71)101-57-22-23-60-54(25-57)34-90(75(60)95)69(44(5)6)78(98)87-35-56(91)27-61(87)72(92)80-30-48-10-16-51(17-11-48)66-33-79-39-100-66/h10-26,33,39-44,56,58-59,61-63,67-69,91H,27-32,34-38H2,1-9H3,(H,80,92)(H,81,93)(H,82,94)/t56-,58-,59-,61+,62+,63+,67+,68?,69+/m1/s1
InChIKeyLGKUMUKKVSQACP-POXMDPAISA-N
XLogP10.10
TPSA311.10 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds26
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001463.75
LogP ≤ 510.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Analyze (2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-[6-[(3R,5S)-1-[3-methyl-2-[3-[[(3R,5S)-1-[(2S)-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]oxymethyl]-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-(1,3-oxazol-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-[(2S)-3-methyl-2-[6-[(3R,5S)-1-[3-methyl-2-[3-[[(3R,5S)-1-[(2S)-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]oxymethyl]-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-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-[6-[(3R,5S)-1-[3-methyl-2-[3-[[(3R,5S)-1-[(2S)-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]oxymethyl]-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-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 139545723) is (2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-[6-[(3R,5S)-1-[3-methyl-2-[3-[[(3R,5S)-1-[(2S)-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]oxymethyl]-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-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-[6-[(3R,5S)-1-[3-methyl-2-[3-[[(3R,5S)-1-[(2S)-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]oxymethyl]-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-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-[6-[(3R,5S)-1-[3-methyl-2-[3-[[(3R,5S)-1-[(2S)-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]oxymethyl]-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-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1cc([C@@H](C(=O)N2C[C@H](OCc3cc(C(C(=O)N4C[C@H](Oc5ccc6c(c5)CN([C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc5ccc(-c7cnco7)cc5)C(C)C)C6=O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)C)on3)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)C)on1.
What is the InChIKey of (2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-[6-[(3R,5S)-1-[3-methyl-2-[3-[[(3R,5S)-1-[(2S)-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]oxymethyl]-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-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is LGKUMUKKVSQACP-POXMDPAISA-N. The full InChI is InChI=1S/C78H86N12O13S2/c1-42(2)67(64-24-45(7)85-102-64)76(96)88-36-58(28-62(88)73(93)81-31-49-12-18-52(19-13-49)70-46(8)83-40-104-70)99-38-55-26-65(103-86-55)68(43(3)4)77(97)89-37-59(29-63(89)74(94)82-32-50-14-20-53(21-15-50)71-47(9)84-41-105-71)101-57-22-23-60-54(25-57)34-90(75(60)95)69(44(5)6)78(98)87-35-56(91)27-61(87)72(92)80-30-48-10-16-51(17-11-48)66-33-79-39-100-66/h10-26,33,39-44,56,58-59,61-63,67-69,91H,27-32,34-38H2,1-9H3,(H,80,92)(H,81,93)(H,82,94)/t56-,58-,59-,61+,62+,63+,67+,68?,69+/m1/s1.
What are the key properties of (2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-[6-[(3R,5S)-1-[3-methyl-2-[3-[[(3R,5S)-1-[(2S)-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]oxymethyl]-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-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-[6-[(3R,5S)-1-[3-methyl-2-[3-[[(3R,5S)-1-[(2S)-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]oxymethyl]-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-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1463.75 g/mol, XLogP of 10.10, 26 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-[6-[(3R,5S)-1-[3-methyl-2-[3-[[(3R,5S)-1-[(2S)-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]oxymethyl]-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-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 139545723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).