(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-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-carboxylic acid

C42H62N8O7Si — CID 174167051

About (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-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-carboxylic acid

(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-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-carboxylic acid (PubChem CID 174167051) has the molecular formula C42H62N8O7Si and a molecular weight of 819.09 g/mol. Its IUPAC name is (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-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-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-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-carboxylic acid
• PubChem CID: 174167051
• Molecular Formula: C42H62N8O7Si
• Molecular Weight: 819.09 g/mol
• Exact Mass: 818.45
• IUPAC Name: (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-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-carboxylic acid
• SMILES: CC(C)[C@@H](C(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1C(=O)O)c1cc(OCCN2CCC(CN3CCN4c5cc(-c6ccccc6O)nnc5NC[C@H]4C3)CC2)no1
• InChI: InChI=1S/C42H62N8O7Si/c1-27(2)38(40(52)50-26-30(20-34(50)41(53)54)57-58(6,7)42(3,4)5)36-22-37(46-56-36)55-19-18-47-14-12-28(13-15-47)24-48-16-17-49-29(25-48)23-43-39-33(49)21-32(44-45-39)31-10-8-9-11-35(31)51/h8-11,21-22,27-30,34,38,51H,12-20,23-26H2,1-7H3,(H,43,45)(H,53,54)/t29-,30+,34+,38+/m0/s1
• InChIKey: YSLKSRSLMIGDFR-SKEQRVPVSA-N
• XLogP: 5.36
• TPSA: 169.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	819.09
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-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-carboxylic acid?

The IUPAC name of (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-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-carboxylic acid (CID 174167051) is (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-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-carboxylic acid.

What is the SMILES notation for (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-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-carboxylic acid?

The canonical SMILES for (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-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-carboxylic acid is CC(C)[C@@H](C(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1C(=O)O)c1cc(OCCN2CCC(CN3CCN4c5cc(-c6ccccc6O)nnc5NC[C@H]4C3)CC2)no1.

What is the InChIKey of (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-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-carboxylic acid?

The InChIKey is YSLKSRSLMIGDFR-SKEQRVPVSA-N. The full InChI is InChI=1S/C42H62N8O7Si/c1-27(2)38(40(52)50-26-30(20-34(50)41(53)54)57-58(6,7)42(3,4)5)36-22-37(46-56-36)55-19-18-47-14-12-28(13-15-47)24-48-16-17-49-29(25-48)23-43-39-33(49)21-32(44-45-39)31-10-8-9-11-35(31)51/h8-11,21-22,27-30,34,38,51H,12-20,23-26H2,1-7H3,(H,43,45)(H,53,54)/t29-,30+,34+,38+/m0/s1.

What are the key properties of (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-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-carboxylic acid?

(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-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-carboxylic acid has a molecular weight of 819.09 g/mol, XLogP of 5.36, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-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-carboxylic acid is sourced from PubChem (CID 174167051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).