(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2R)-2-[3-[2-[4-[[(10R)-8-tert-butyl-4-[2-(methoxymethoxy)phenyl]-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-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C60H86N10O7SSi — CID 176880442

About (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2R)-2-[3-[2-[4-[[(10R)-8-tert-butyl-4-[2-(methoxymethoxy)phenyl]-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-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2R)-2-[3-[2-[4-[[(10R)-8-tert-butyl-4-[2-(methoxymethoxy)phenyl]-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-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 176880442) has the molecular formula C60H86N10O7SSi and a molecular weight of 1119.56 g/mol. Its IUPAC name is (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2R)-2-[3-[2-[4-[[(10R)-8-tert-butyl-4-[2-(methoxymethoxy)phenyl]-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-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2R)-2-[3-[2-[4-[[(10R)-8-tert-butyl-4-[2-(methoxymethoxy)phenyl]-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-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 176880442
• Molecular Formula: C60H86N10O7SSi
• Molecular Weight: 1119.56 g/mol
• Exact Mass: 1118.62
• IUPAC Name: (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2R)-2-[3-[2-[4-[[(10R)-8-tert-butyl-4-[2-(methoxymethoxy)phenyl]-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-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: COCOc1ccccc1-c1cc2c(nn1)N(C(C)(C)C)C[C@H]1CN(CC3CCN(CCOc4cc([C@H](C(=O)N5C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]5C(=O)N[C@@H](C)c5ccc(-c6scnc6C)cc5)C(C)C)on4)CC3)CCN21
• InChI: InChI=1S/C60H86N10O7SSi/c1-39(2)54(58(72)69-36-46(77-79(12,13)60(8,9)10)30-50(69)57(71)62-40(3)43-18-20-44(21-19-43)55-41(4)61-37-78-55)52-32-53(65-76-52)74-29-28-66-24-22-42(23-25-66)33-67-26-27-68-45(34-67)35-70(59(5,6)7)56-49(68)31-48(63-64-56)47-16-14-15-17-51(47)75-38-73-11/h14-21,31-32,37,39-40,42,45-46,50,54H,22-30,33-36,38H2,1-13H3,(H,62,71)/t40-,45+,46+,50-,54+/m0/s1
• InChIKey: JGZSZDKZDLVRBD-VLDOFWGHSA-N
• XLogP: 10.05
• TPSA: 163.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1119.56
LogP ≤ 5	10.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2R)-2-[3-[2-[4-[[(10R)-8-tert-butyl-4-[2-(methoxymethoxy)phenyl]-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-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2R)-2-[3-[2-[4-[[(10R)-8-tert-butyl-4-[2-(methoxymethoxy)phenyl]-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-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 176880442) is (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2R)-2-[3-[2-[4-[[(10R)-8-tert-butyl-4-[2-(methoxymethoxy)phenyl]-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-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2R)-2-[3-[2-[4-[[(10R)-8-tert-butyl-4-[2-(methoxymethoxy)phenyl]-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-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2R)-2-[3-[2-[4-[[(10R)-8-tert-butyl-4-[2-(methoxymethoxy)phenyl]-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-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is COCOc1ccccc1-c1cc2c(nn1)N(C(C)(C)C)C[C@H]1CN(CC3CCN(CCOc4cc([C@H](C(=O)N5C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]5C(=O)N[C@@H](C)c5ccc(-c6scnc6C)cc5)C(C)C)on4)CC3)CCN21.

What is the InChIKey of (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2R)-2-[3-[2-[4-[[(10R)-8-tert-butyl-4-[2-(methoxymethoxy)phenyl]-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-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is JGZSZDKZDLVRBD-VLDOFWGHSA-N. The full InChI is InChI=1S/C60H86N10O7SSi/c1-39(2)54(58(72)69-36-46(77-79(12,13)60(8,9)10)30-50(69)57(71)62-40(3)43-18-20-44(21-19-43)55-41(4)61-37-78-55)52-32-53(65-76-52)74-29-28-66-24-22-42(23-25-66)33-67-26-27-68-45(34-67)35-70(59(5,6)7)56-49(68)31-48(63-64-56)47-16-14-15-17-51(47)75-38-73-11/h14-21,31-32,37,39-40,42,45-46,50,54H,22-30,33-36,38H2,1-13H3,(H,62,71)/t40-,45+,46+,50-,54+/m0/s1.

What are the key properties of (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2R)-2-[3-[2-[4-[[(10R)-8-tert-butyl-4-[2-(methoxymethoxy)phenyl]-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-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2R)-2-[3-[2-[4-[[(10R)-8-tert-butyl-4-[2-(methoxymethoxy)phenyl]-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-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1119.56 g/mol, XLogP of 10.05, 19 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2R)-2-[3-[2-[4-[[(10R)-8-tert-butyl-4-[2-(methoxymethoxy)phenyl]-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-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 176880442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).