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

C86H97N15O11S — CID 146520362

IUPAC(2S,4R)-4-hydroxy-N-[[4-(3-methylimidazol-4-yl)phenyl]methyl]-1-[(2S)-3-methyl-2-[5-[(3R,5S)-1-[(2S)-3-methyl-2-[5-[(3R,5S)-1-[(2S,3S)-3-methyl-2-(1-phenylethylamino)pentanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]-5-[[4-(1H-triazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]pyrrolidine-2-carboxamide
SMILESCC[C@H](C)[C@H](NC(C)c1ccccc1)C(=O)N1C[C@H](Oc2ccc3c(c2)C(=O)N([C@H](C(=O)N2C[C@H](Oc4ccc5c(c4)C(=O)N([C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c6cncn6C)cc4)C(C)C)C5)C[C@H]2C(=O)NCc2ccc(-c4cnn[nH]4)cc2)C(C)C)C3)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1
InChIInChI=1S/C86H97N15O11S/c1-10-51(6)75(93-52(7)57-14-12-11-13-15-57)84(108)98-45-66(35-72(98)80(104)89-39-56-20-26-60(27-21-56)78-53(8)91-48-113-78)111-64-30-28-62-43-101(83(107)69(62)33-64)77(50(4)5)86(110)99-46-67(36-73(99)81(105)90-37-54-16-22-58(23-17-54)70-40-92-95-94-70)112-65-31-29-61-42-100(82(106)68(61)34-65)76(49(2)3)85(109)97-44-63(102)32-71(97)79(103)88-38-55-18-24-59(25-19-55)74-41-87-47-96(74)9/h11-31,33-34,40-41,47-52,63,66-67,71-73,75-77,93,102H,10,32,35-39,42-46H2,1-9H3,(H,88,103)(H,89,104)(H,90,105)(H,92,94,95)/t51-,52?,63+,66+,67+,71-,72-,73-,75-,76-,77-/m0/s1
InChIKeyOAPVZPGHUNBEPS-YSMAKFLPSA-N
MW1548.88 g/mol
LogP9.34
Rot. Bonds28

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

(2S,4R)-4-hydroxy-N-[[4-(3-methylimidazol-4-yl)phenyl]methyl]-1-[(2S)-3-methyl-2-[5-[(3R,5S)-1-[(2S)-3-methyl-2-[5-[(3R,5S)-1-[(2S,3S)-3-methyl-2-(1-phenylethylamino)pentanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]-5-[[4-(1H-triazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]pyrrolidine-2-carboxamide (PubChem CID 146520362) has the molecular formula C86H97N15O11S and a molecular weight of 1548.88 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-N-[[4-(3-methylimidazol-4-yl)phenyl]methyl]-1-[(2S)-3-methyl-2-[5-[(3R,5S)-1-[(2S)-3-methyl-2-[5-[(3R,5S)-1-[(2S,3S)-3-methyl-2-(1-phenylethylamino)pentanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]-5-[[4-(1H-triazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-hydroxy-N-[[4-(3-methylimidazol-4-yl)phenyl]methyl]-1-[(2S)-3-methyl-2-[5-[(3R,5S)-1-[(2S)-3-methyl-2-[5-[(3R,5S)-1-[(2S,3S)-3-methyl-2-(1-phenylethylamino)pentanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]-5-[[4-(1H-triazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]pyrrolidine-2-carboxamide
PubChem CID146520362
Molecular FormulaC86H97N15O11S
Molecular Weight1548.88 g/mol
Exact Mass1547.72
IUPAC Name(2S,4R)-4-hydroxy-N-[[4-(3-methylimidazol-4-yl)phenyl]methyl]-1-[(2S)-3-methyl-2-[5-[(3R,5S)-1-[(2S)-3-methyl-2-[5-[(3R,5S)-1-[(2S,3S)-3-methyl-2-(1-phenylethylamino)pentanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]-5-[[4-(1H-triazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]pyrrolidine-2-carboxamide
SMILESCC[C@H](C)[C@H](NC(C)c1ccccc1)C(=O)N1C[C@H](Oc2ccc3c(c2)C(=O)N([C@H](C(=O)N2C[C@H](Oc4ccc5c(c4)C(=O)N([C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c6cncn6C)cc4)C(C)C)C5)C[C@H]2C(=O)NCc2ccc(-c4cnn[nH]4)cc2)C(C)C)C3)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1
InChIInChI=1S/C86H97N15O11S/c1-10-51(6)75(93-52(7)57-14-12-11-13-15-57)84(108)98-45-66(35-72(98)80(104)89-39-56-20-26-60(27-21-56)78-53(8)91-48-113-78)111-64-30-28-62-43-101(83(107)69(62)33-64)77(50(4)5)86(110)99-46-67(36-73(99)81(105)90-37-54-16-22-58(23-17-54)70-40-92-95-94-70)112-65-31-29-61-42-100(82(106)68(61)34-65)76(49(2)3)85(109)97-44-63(102)32-71(97)79(103)88-38-55-18-24-59(25-19-55)74-41-87-47-96(74)9/h11-31,33-34,40-41,47-52,63,66-67,71-73,75-77,93,102H,10,32,35-39,42-46H2,1-9H3,(H,88,103)(H,89,104)(H,90,105)(H,92,94,95)/t51-,52?,63+,66+,67+,71-,72-,73-,75-,76-,77-/m0/s1
InChIKeyOAPVZPGHUNBEPS-YSMAKFLPSA-N
XLogP9.34
TPSA311.85 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds28
Heavy Atoms113
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001548.88
LogP ≤ 59.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Analyze (2S,4R)-4-hydroxy-N-[[4-(3-methylimidazol-4-yl)phenyl]methyl]-1-[(2S)-3-methyl-2-[5-[(3R,5S)-1-[(2S)-3-methyl-2-[5-[(3R,5S)-1-[(2S,3S)-3-methyl-2-(1-phenylethylamino)pentanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]-5-[[4-(1H-triazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-N-[[4-(3-methylimidazol-4-yl)phenyl]methyl]-1-[(2S)-3-methyl-2-[5-[(3R,5S)-1-[(2S)-3-methyl-2-[5-[(3R,5S)-1-[(2S,3S)-3-methyl-2-(1-phenylethylamino)pentanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]-5-[[4-(1H-triazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-hydroxy-N-[[4-(3-methylimidazol-4-yl)phenyl]methyl]-1-[(2S)-3-methyl-2-[5-[(3R,5S)-1-[(2S)-3-methyl-2-[5-[(3R,5S)-1-[(2S,3S)-3-methyl-2-(1-phenylethylamino)pentanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]-5-[[4-(1H-triazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]pyrrolidine-2-carboxamide (CID 146520362) is (2S,4R)-4-hydroxy-N-[[4-(3-methylimidazol-4-yl)phenyl]methyl]-1-[(2S)-3-methyl-2-[5-[(3R,5S)-1-[(2S)-3-methyl-2-[5-[(3R,5S)-1-[(2S,3S)-3-methyl-2-(1-phenylethylamino)pentanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]-5-[[4-(1H-triazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-hydroxy-N-[[4-(3-methylimidazol-4-yl)phenyl]methyl]-1-[(2S)-3-methyl-2-[5-[(3R,5S)-1-[(2S)-3-methyl-2-[5-[(3R,5S)-1-[(2S,3S)-3-methyl-2-(1-phenylethylamino)pentanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]-5-[[4-(1H-triazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-hydroxy-N-[[4-(3-methylimidazol-4-yl)phenyl]methyl]-1-[(2S)-3-methyl-2-[5-[(3R,5S)-1-[(2S)-3-methyl-2-[5-[(3R,5S)-1-[(2S,3S)-3-methyl-2-(1-phenylethylamino)pentanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]-5-[[4-(1H-triazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]pyrrolidine-2-carboxamide is CC[C@H](C)[C@H](NC(C)c1ccccc1)C(=O)N1C[C@H](Oc2ccc3c(c2)C(=O)N([C@H](C(=O)N2C[C@H](Oc4ccc5c(c4)C(=O)N([C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c6cncn6C)cc4)C(C)C)C5)C[C@H]2C(=O)NCc2ccc(-c4cnn[nH]4)cc2)C(C)C)C3)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1.
What is the InChIKey of (2S,4R)-4-hydroxy-N-[[4-(3-methylimidazol-4-yl)phenyl]methyl]-1-[(2S)-3-methyl-2-[5-[(3R,5S)-1-[(2S)-3-methyl-2-[5-[(3R,5S)-1-[(2S,3S)-3-methyl-2-(1-phenylethylamino)pentanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]-5-[[4-(1H-triazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]pyrrolidine-2-carboxamide?
The InChIKey is OAPVZPGHUNBEPS-YSMAKFLPSA-N. The full InChI is InChI=1S/C86H97N15O11S/c1-10-51(6)75(93-52(7)57-14-12-11-13-15-57)84(108)98-45-66(35-72(98)80(104)89-39-56-20-26-60(27-21-56)78-53(8)91-48-113-78)111-64-30-28-62-43-101(83(107)69(62)33-64)77(50(4)5)86(110)99-46-67(36-73(99)81(105)90-37-54-16-22-58(23-17-54)70-40-92-95-94-70)112-65-31-29-61-42-100(82(106)68(61)34-65)76(49(2)3)85(109)97-44-63(102)32-71(97)79(103)88-38-55-18-24-59(25-19-55)74-41-87-47-96(74)9/h11-31,33-34,40-41,47-52,63,66-67,71-73,75-77,93,102H,10,32,35-39,42-46H2,1-9H3,(H,88,103)(H,89,104)(H,90,105)(H,92,94,95)/t51-,52?,63+,66+,67+,71-,72-,73-,75-,76-,77-/m0/s1.
What are the key properties of (2S,4R)-4-hydroxy-N-[[4-(3-methylimidazol-4-yl)phenyl]methyl]-1-[(2S)-3-methyl-2-[5-[(3R,5S)-1-[(2S)-3-methyl-2-[5-[(3R,5S)-1-[(2S,3S)-3-methyl-2-(1-phenylethylamino)pentanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]-5-[[4-(1H-triazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-hydroxy-N-[[4-(3-methylimidazol-4-yl)phenyl]methyl]-1-[(2S)-3-methyl-2-[5-[(3R,5S)-1-[(2S)-3-methyl-2-[5-[(3R,5S)-1-[(2S,3S)-3-methyl-2-(1-phenylethylamino)pentanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]-5-[[4-(1H-triazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 1548.88 g/mol, XLogP of 9.34, 28 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-hydroxy-N-[[4-(3-methylimidazol-4-yl)phenyl]methyl]-1-[(2S)-3-methyl-2-[5-[(3R,5S)-1-[(2S)-3-methyl-2-[5-[(3R,5S)-1-[(2S,3S)-3-methyl-2-(1-phenylethylamino)pentanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]-5-[[4-(1H-triazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 146520362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).