2-[(1S)-1-(4-cyanophenyl)ethyl]-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]pyrrolidine-2-carboxamide

C45H56N10O6 — CID 162711807

About 2-[(1S)-1-(4-cyanophenyl)ethyl]-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]pyrrolidine-2-carboxamide

2-[(1S)-1-(4-cyanophenyl)ethyl]-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]pyrrolidine-2-carboxamide (PubChem CID 162711807) has the molecular formula C45H56N10O6 and a molecular weight of 833.01 g/mol. Its IUPAC name is 2-[(1S)-1-(4-cyanophenyl)ethyl]-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]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 2-[(1S)-1-(4-cyanophenyl)ethyl]-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]pyrrolidine-2-carboxamide
• PubChem CID: 162711807
• Molecular Formula: C45H56N10O6
• Molecular Weight: 833.01 g/mol
• Exact Mass: 832.44
• IUPAC Name: 2-[(1S)-1-(4-cyanophenyl)ethyl]-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]pyrrolidine-2-carboxamide
• SMILES: CC(C)[C@@H](C(=O)N1CC(O)CC1(C(N)=O)[C@@H](C)c1ccc(C#N)cc1)c1cc(OCCN2CCC(CN3CCN4c5cc(-c6ccccc6O)nnc5NC[C@H]4C3)CC2)no1
• InChI: InChI=1S/C45H56N10O6/c1-28(2)41(43(58)55-27-34(56)22-45(55,44(47)59)29(3)32-10-8-30(23-46)9-11-32)39-21-40(51-61-39)60-19-18-52-14-12-31(13-15-52)25-53-16-17-54-33(26-53)24-48-42-37(54)20-36(49-50-42)35-6-4-5-7-38(35)57/h4-11,20-21,28-29,31,33-34,41,56-57H,12-19,22,24-27H2,1-3H3,(H2,47,59)(H,48,50)/t29-,33-,34?,41+,45?/m0/s1
• InChIKey: NWTOPVBMALDZNV-JDFJXZKMSA-N
• XLogP: 3.78
• TPSA: 210.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.01
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-(4-cyanophenyl)ethyl]-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]pyrrolidine-2-carboxamide?

The IUPAC name of 2-[(1S)-1-(4-cyanophenyl)ethyl]-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]pyrrolidine-2-carboxamide (CID 162711807) is 2-[(1S)-1-(4-cyanophenyl)ethyl]-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]pyrrolidine-2-carboxamide.

What is the SMILES notation for 2-[(1S)-1-(4-cyanophenyl)ethyl]-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]pyrrolidine-2-carboxamide?

The canonical SMILES for 2-[(1S)-1-(4-cyanophenyl)ethyl]-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]pyrrolidine-2-carboxamide is CC(C)[C@@H](C(=O)N1CC(O)CC1(C(N)=O)[C@@H](C)c1ccc(C#N)cc1)c1cc(OCCN2CCC(CN3CCN4c5cc(-c6ccccc6O)nnc5NC[C@H]4C3)CC2)no1.

What is the InChIKey of 2-[(1S)-1-(4-cyanophenyl)ethyl]-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]pyrrolidine-2-carboxamide?

The InChIKey is NWTOPVBMALDZNV-JDFJXZKMSA-N. The full InChI is InChI=1S/C45H56N10O6/c1-28(2)41(43(58)55-27-34(56)22-45(55,44(47)59)29(3)32-10-8-30(23-46)9-11-32)39-21-40(51-61-39)60-19-18-52-14-12-31(13-15-52)25-53-16-17-54-33(26-53)24-48-42-37(54)20-36(49-50-42)35-6-4-5-7-38(35)57/h4-11,20-21,28-29,31,33-34,41,56-57H,12-19,22,24-27H2,1-3H3,(H2,47,59)(H,48,50)/t29-,33-,34?,41+,45?/m0/s1.

What are the key properties of 2-[(1S)-1-(4-cyanophenyl)ethyl]-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]pyrrolidine-2-carboxamide?

2-[(1S)-1-(4-cyanophenyl)ethyl]-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]pyrrolidine-2-carboxamide has a molecular weight of 833.01 g/mol, XLogP of 3.78, 13 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-1-(4-cyanophenyl)ethyl]-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]pyrrolidine-2-carboxamide is sourced from PubChem (CID 162711807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).