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

C76H88N12O15 — CID 134492732

IUPAC(2S,4R)-1-[(2R)-3,3-dimethyl-2-[3-[[(3R,5S)-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESCC[C@@H](C(=O)N1C[C@H](OCc2cc([C@@H](CC)C(=O)N3C[C@H](OCc4cc([C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)c5ccc(-c6ocnc6C)cc5)C(C)(C)C)on4)C[C@H]3C(=O)N[C@@H](C)c3ccc(-c4ocnc4C)cc3)on2)C[C@H]1C(=O)N[C@@H](C)c1ccc(-c2cnco2)cc1)c1cc(C)no1
InChIInChI=1S/C76H88N12O15/c1-12-58(63-26-41(3)83-101-63)73(93)87-34-56(30-61(87)71(91)81-42(4)47-14-20-50(21-15-47)66-32-77-38-98-66)96-36-53-27-64(102-84-53)59(13-2)74(94)88-35-57(31-62(88)72(92)82-44(6)49-18-24-52(25-19-49)69-46(8)79-40-100-69)97-37-54-28-65(103-85-54)67(76(9,10)11)75(95)86-33-55(89)29-60(86)70(90)80-43(5)48-16-22-51(23-17-48)68-45(7)78-39-99-68/h14-28,32,38-40,42-44,55-62,67,89H,12-13,29-31,33-37H2,1-11H3,(H,80,90)(H,81,91)(H,82,92)/t42-,43-,44-,55+,56+,57+,58+,59+,60-,61-,62-,67+/m0/s1
InChIKeyFMAGELJQPWTUQG-JPJBJMLDSA-N
MW1409.61 g/mol
LogP10.62
Rot. Bonds26

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

(2S,4R)-1-[(2R)-3,3-dimethyl-2-[3-[[(3R,5S)-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 134492732) has the molecular formula C76H88N12O15 and a molecular weight of 1409.61 g/mol. Its IUPAC name is (2S,4R)-1-[(2R)-3,3-dimethyl-2-[3-[[(3R,5S)-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2R)-3,3-dimethyl-2-[3-[[(3R,5S)-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
PubChem CID134492732
Molecular FormulaC76H88N12O15
Molecular Weight1409.61 g/mol
Exact Mass1408.65
IUPAC Name(2S,4R)-1-[(2R)-3,3-dimethyl-2-[3-[[(3R,5S)-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESCC[C@@H](C(=O)N1C[C@H](OCc2cc([C@@H](CC)C(=O)N3C[C@H](OCc4cc([C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)c5ccc(-c6ocnc6C)cc5)C(C)(C)C)on4)C[C@H]3C(=O)N[C@@H](C)c3ccc(-c4ocnc4C)cc3)on2)C[C@H]1C(=O)N[C@@H](C)c1ccc(-c2cnco2)cc1)c1cc(C)no1
InChIInChI=1S/C76H88N12O15/c1-12-58(63-26-41(3)83-101-63)73(93)87-34-56(30-61(87)71(91)81-42(4)47-14-20-50(21-15-47)66-32-77-38-98-66)96-36-53-27-64(102-84-53)59(13-2)74(94)88-35-57(31-62(88)72(92)82-44(6)49-18-24-52(25-19-49)69-46(8)79-40-100-69)97-37-54-28-65(103-85-54)67(76(9,10)11)75(95)86-33-55(89)29-60(86)70(90)80-43(5)48-16-22-51(23-17-48)68-45(7)78-39-99-68/h14-28,32,38-40,42-44,55-62,67,89H,12-13,29-31,33-37H2,1-11H3,(H,80,90)(H,81,91)(H,82,92)/t42-,43-,44-,55+,56+,57+,58+,59+,60-,61-,62-,67+/m0/s1
InChIKeyFMAGELJQPWTUQG-JPJBJMLDSA-N
XLogP10.62
TPSA343.10 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds26
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001409.61
LogP ≤ 510.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2R)-3,3-dimethyl-2-[3-[[(3R,5S)-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2R)-3,3-dimethyl-2-[3-[[(3R,5S)-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 134492732) is (2S,4R)-1-[(2R)-3,3-dimethyl-2-[3-[[(3R,5S)-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2R)-3,3-dimethyl-2-[3-[[(3R,5S)-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2R)-3,3-dimethyl-2-[3-[[(3R,5S)-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is CC[C@@H](C(=O)N1C[C@H](OCc2cc([C@@H](CC)C(=O)N3C[C@H](OCc4cc([C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)c5ccc(-c6ocnc6C)cc5)C(C)(C)C)on4)C[C@H]3C(=O)N[C@@H](C)c3ccc(-c4ocnc4C)cc3)on2)C[C@H]1C(=O)N[C@@H](C)c1ccc(-c2cnco2)cc1)c1cc(C)no1.
What is the InChIKey of (2S,4R)-1-[(2R)-3,3-dimethyl-2-[3-[[(3R,5S)-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The InChIKey is FMAGELJQPWTUQG-JPJBJMLDSA-N. The full InChI is InChI=1S/C76H88N12O15/c1-12-58(63-26-41(3)83-101-63)73(93)87-34-56(30-61(87)71(91)81-42(4)47-14-20-50(21-15-47)66-32-77-38-98-66)96-36-53-27-64(102-84-53)59(13-2)74(94)88-35-57(31-62(88)72(92)82-44(6)49-18-24-52(25-19-49)69-46(8)79-40-100-69)97-37-54-28-65(103-85-54)67(76(9,10)11)75(95)86-33-55(89)29-60(86)70(90)80-43(5)48-16-22-51(23-17-48)68-45(7)78-39-99-68/h14-28,32,38-40,42-44,55-62,67,89H,12-13,29-31,33-37H2,1-11H3,(H,80,90)(H,81,91)(H,82,92)/t42-,43-,44-,55+,56+,57+,58+,59+,60-,61-,62-,67+/m0/s1.
What are the key properties of (2S,4R)-1-[(2R)-3,3-dimethyl-2-[3-[[(3R,5S)-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[(2R)-3,3-dimethyl-2-[3-[[(3R,5S)-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1409.61 g/mol, XLogP of 10.62, 26 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2R)-3,3-dimethyl-2-[3-[[(3R,5S)-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 134492732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).