(2S,4R)-1-[(2R)-2-[3-[4-[[4-[3-[4-[(E)-3-[8-amino-3-(2-hydroxyphenyl)-1,2-dihydro-1,2,5-triazocin-7-yl]prop-2-enyl]piperidin-1-yl]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C59H80N12O6 — CID 168901423

About (2S,4R)-1-[(2R)-2-[3-[4-[[4-[3-[4-[(E)-3-[8-amino-3-(2-hydroxyphenyl)-1,2-dihydro-1,2,5-triazocin-7-yl]prop-2-enyl]piperidin-1-yl]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2R)-2-[3-[4-[[4-[3-[4-[(E)-3-[8-amino-3-(2-hydroxyphenyl)-1,2-dihydro-1,2,5-triazocin-7-yl]prop-2-enyl]piperidin-1-yl]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 168901423) has the molecular formula C59H80N12O6 and a molecular weight of 1053.37 g/mol. Its IUPAC name is (2S,4R)-1-[(2R)-2-[3-[4-[[4-[3-[4-[(E)-3-[8-amino-3-(2-hydroxyphenyl)-1,2-dihydro-1,2,5-triazocin-7-yl]prop-2-enyl]piperidin-1-yl]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2R)-2-[3-[4-[[4-[3-[4-[(E)-3-[8-amino-3-(2-hydroxyphenyl)-1,2-dihydro-1,2,5-triazocin-7-yl]prop-2-enyl]piperidin-1-yl]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 168901423
• Molecular Formula: C59H80N12O6
• Molecular Weight: 1053.37 g/mol
• Exact Mass: 1052.63
• IUPAC Name: (2S,4R)-1-[(2R)-2-[3-[4-[[4-[3-[4-[(E)-3-[8-amino-3-(2-hydroxyphenyl)-1,2-dihydro-1,2,5-triazocin-7-yl]prop-2-enyl]piperidin-1-yl]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1ccc(-c2ccnn2C)cc1)c1cc(N2CCC(CN3CCC(OC4CC(N5CCC(C/C=C/c6cncc(-c7ccccc7O)[nH][nH]c6N)CC5)C4)CC3)CC2)no1
• InChI: InChI=1S/C59H80N12O6/c1-38(2)56(59(75)71-37-46(72)32-52(71)58(74)63-39(3)42-12-14-43(15-13-42)51-16-23-62-67(51)4)54-33-55(66-77-54)70-28-19-41(20-29-70)36-68-24-21-47(22-25-68)76-48-30-45(31-48)69-26-17-40(18-27-69)8-7-9-44-34-61-35-50(64-65-57(44)60)49-10-5-6-11-53(49)73/h5-7,9-16,23,33-35,38-41,45-48,52,56,64-65,72-73H,8,17-22,24-32,36-37,60H2,1-4H3,(H,63,74)/b9-7+,50-35-,57-44-,61-34-/t39-,45?,46+,48?,52-,56+/m0/s1
• InChIKey: YTOHJNWDVBRUPB-YYLKLDMFSA-N
• XLogP: 7.83
• TPSA: 223.16 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1053.37
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2R)-2-[3-[4-[[4-[3-[4-[(E)-3-[8-amino-3-(2-hydroxyphenyl)-1,2-dihydro-1,2,5-triazocin-7-yl]prop-2-enyl]piperidin-1-yl]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2R)-2-[3-[4-[[4-[3-[4-[(E)-3-[8-amino-3-(2-hydroxyphenyl)-1,2-dihydro-1,2,5-triazocin-7-yl]prop-2-enyl]piperidin-1-yl]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 168901423) is (2S,4R)-1-[(2R)-2-[3-[4-[[4-[3-[4-[(E)-3-[8-amino-3-(2-hydroxyphenyl)-1,2-dihydro-1,2,5-triazocin-7-yl]prop-2-enyl]piperidin-1-yl]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2R)-2-[3-[4-[[4-[3-[4-[(E)-3-[8-amino-3-(2-hydroxyphenyl)-1,2-dihydro-1,2,5-triazocin-7-yl]prop-2-enyl]piperidin-1-yl]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2R)-2-[3-[4-[[4-[3-[4-[(E)-3-[8-amino-3-(2-hydroxyphenyl)-1,2-dihydro-1,2,5-triazocin-7-yl]prop-2-enyl]piperidin-1-yl]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1ccc(-c2ccnn2C)cc1)c1cc(N2CCC(CN3CCC(OC4CC(N5CCC(C/C=C/c6cncc(-c7ccccc7O)[nH][nH]c6N)CC5)C4)CC3)CC2)no1.

What is the InChIKey of (2S,4R)-1-[(2R)-2-[3-[4-[[4-[3-[4-[(E)-3-[8-amino-3-(2-hydroxyphenyl)-1,2-dihydro-1,2,5-triazocin-7-yl]prop-2-enyl]piperidin-1-yl]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is YTOHJNWDVBRUPB-YYLKLDMFSA-N. The full InChI is InChI=1S/C59H80N12O6/c1-38(2)56(59(75)71-37-46(72)32-52(71)58(74)63-39(3)42-12-14-43(15-13-42)51-16-23-62-67(51)4)54-33-55(66-77-54)70-28-19-41(20-29-70)36-68-24-21-47(22-25-68)76-48-30-45(31-48)69-26-17-40(18-27-69)8-7-9-44-34-61-35-50(64-65-57(44)60)49-10-5-6-11-53(49)73/h5-7,9-16,23,33-35,38-41,45-48,52,56,64-65,72-73H,8,17-22,24-32,36-37,60H2,1-4H3,(H,63,74)/b9-7+,50-35-,57-44-,61-34-/t39-,45?,46+,48?,52-,56+/m0/s1.

What are the key properties of (2S,4R)-1-[(2R)-2-[3-[4-[[4-[3-[4-[(E)-3-[8-amino-3-(2-hydroxyphenyl)-1,2-dihydro-1,2,5-triazocin-7-yl]prop-2-enyl]piperidin-1-yl]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2R)-2-[3-[4-[[4-[3-[4-[(E)-3-[8-amino-3-(2-hydroxyphenyl)-1,2-dihydro-1,2,5-triazocin-7-yl]prop-2-enyl]piperidin-1-yl]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1053.37 g/mol, XLogP of 7.83, 17 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2R)-2-[3-[4-[[4-[3-[4-[(E)-3-[8-amino-3-(2-hydroxyphenyl)-1,2-dihydro-1,2,5-triazocin-7-yl]prop-2-enyl]piperidin-1-yl]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 168901423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).