(2S,4R)-4-hydroxy-1-[(2R)-2-[3-[2-[4-[[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]piperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C48H61N11O6 — CID 162711805

About (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[2-[4-[[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]piperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-4-hydroxy-1-[(2R)-2-[3-[2-[4-[[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]piperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 162711805) has the molecular formula C48H61N11O6 and a molecular weight of 888.09 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[2-[4-[[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]piperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[2-[4-[[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]piperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 162711805
• Molecular Formula: C48H61N11O6
• Molecular Weight: 888.09 g/mol
• Exact Mass: 887.48
• IUPAC Name: (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[2-[4-[[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]piperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1nccn1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](c2cc(OCCN3CCC(CN4CCN5c6cc(-c7ccccc7O)nnc6NC[C@H]5C4)CC3)no2)C(C)C)cc1
• InChI: InChI=1S/C48H61N11O6/c1-30(2)45(48(63)59-29-37(60)23-41(59)47(62)51-31(3)34-9-11-35(12-10-34)57-18-15-49-32(57)4)43-25-44(54-65-43)64-22-21-55-16-13-33(14-17-55)27-56-19-20-58-36(28-56)26-50-46-40(58)24-39(52-53-46)38-7-5-6-8-42(38)61/h5-12,15,18,24-25,30-31,33,36-37,41,45,60-61H,13-14,16-17,19-23,26-29H2,1-4H3,(H,50,53)(H,51,62)/t31-,36-,37+,41-,45+/m0/s1
• InChIKey: ICTJVWVXEWNHFY-CZMUPPEFSA-N
• XLogP: 4.62
• TPSA: 190.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	888.09
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[2-[4-[[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]piperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[2-[4-[[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]piperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 162711805) is (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[2-[4-[[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]piperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[2-[4-[[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]piperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[2-[4-[[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]piperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1nccn1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](c2cc(OCCN3CCC(CN4CCN5c6cc(-c7ccccc7O)nnc6NC[C@H]5C4)CC3)no2)C(C)C)cc1.

What is the InChIKey of (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[2-[4-[[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]piperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is ICTJVWVXEWNHFY-CZMUPPEFSA-N. The full InChI is InChI=1S/C48H61N11O6/c1-30(2)45(48(63)59-29-37(60)23-41(59)47(62)51-31(3)34-9-11-35(12-10-34)57-18-15-49-32(57)4)43-25-44(54-65-43)64-22-21-55-16-13-33(14-17-55)27-56-19-20-58-36(28-56)26-50-46-40(58)24-39(52-53-46)38-7-5-6-8-42(38)61/h5-12,15,18,24-25,30-31,33,36-37,41,45,60-61H,13-14,16-17,19-23,26-29H2,1-4H3,(H,50,53)(H,51,62)/t31-,36-,37+,41-,45+/m0/s1.

What are the key properties of (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[2-[4-[[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]piperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-4-hydroxy-1-[(2R)-2-[3-[2-[4-[[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]piperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 888.09 g/mol, XLogP of 4.62, 14 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[2-[4-[[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]piperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 162711805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).