methyl 4-[4-[[6-amino-4-[4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropoxy]phenyl]-3,5-dicyano-2-pyridinyl]sulfanylmethyl]-5-methyl-1,3-oxazol-2-yl]benzoate

C35H39N5O5SSi — CID 90208104

About methyl 4-[4-[[6-amino-4-[4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropoxy]phenyl]-3,5-dicyano-2-pyridinyl]sulfanylmethyl]-5-methyl-1,3-oxazol-2-yl]benzoate

methyl 4-[4-[[6-amino-4-[4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropoxy]phenyl]-3,5-dicyano-2-pyridinyl]sulfanylmethyl]-5-methyl-1,3-oxazol-2-yl]benzoate (PubChem CID 90208104) has the molecular formula C35H39N5O5SSi and a molecular weight of 669.88 g/mol. Its IUPAC name is methyl 4-[4-[[6-amino-4-[4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropoxy]phenyl]-3,5-dicyano-2-pyridinyl]sulfanylmethyl]-5-methyl-1,3-oxazol-2-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[4-[[6-amino-4-[4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropoxy]phenyl]-3,5-dicyano-2-pyridinyl]sulfanylmethyl]-5-methyl-1,3-oxazol-2-yl]benzoate
• PubChem CID: 90208104
• Molecular Formula: C35H39N5O5SSi
• Molecular Weight: 669.88 g/mol
• Exact Mass: 669.24
• IUPAC Name: methyl 4-[4-[[6-amino-4-[4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropoxy]phenyl]-3,5-dicyano-2-pyridinyl]sulfanylmethyl]-5-methyl-1,3-oxazol-2-yl]benzoate
• SMILES: COC(=O)c1ccc(-c2nc(CSc3nc(N)c(C#N)c(-c4ccc(OC[C@H](C)O[Si](C)(C)C(C)(C)C)cc4)c3C#N)c(C)o2)cc1
• InChI: InChI=1S/C35H39N5O5SSi/c1-21(45-47(7,8)35(3,4)5)19-43-26-15-13-23(14-16-26)30-27(17-36)31(38)40-33(28(30)18-37)46-20-29-22(2)44-32(39-29)24-9-11-25(12-10-24)34(41)42-6/h9-16,21H,19-20H2,1-8H3,(H2,38,40)/t21-/m0/s1
• InChIKey: GVNSZMLLLLCRRG-NRFANRHFSA-N
• XLogP: 7.91
• TPSA: 157.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	669.88
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[[6-amino-4-[4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropoxy]phenyl]-3,5-dicyano-2-pyridinyl]sulfanylmethyl]-5-methyl-1,3-oxazol-2-yl]benzoate?

The IUPAC name of methyl 4-[4-[[6-amino-4-[4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropoxy]phenyl]-3,5-dicyano-2-pyridinyl]sulfanylmethyl]-5-methyl-1,3-oxazol-2-yl]benzoate (CID 90208104) is methyl 4-[4-[[6-amino-4-[4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropoxy]phenyl]-3,5-dicyano-2-pyridinyl]sulfanylmethyl]-5-methyl-1,3-oxazol-2-yl]benzoate.

What is the SMILES notation for methyl 4-[4-[[6-amino-4-[4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropoxy]phenyl]-3,5-dicyano-2-pyridinyl]sulfanylmethyl]-5-methyl-1,3-oxazol-2-yl]benzoate?

The canonical SMILES for methyl 4-[4-[[6-amino-4-[4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropoxy]phenyl]-3,5-dicyano-2-pyridinyl]sulfanylmethyl]-5-methyl-1,3-oxazol-2-yl]benzoate is COC(=O)c1ccc(-c2nc(CSc3nc(N)c(C#N)c(-c4ccc(OC[C@H](C)O[Si](C)(C)C(C)(C)C)cc4)c3C#N)c(C)o2)cc1.

What is the InChIKey of methyl 4-[4-[[6-amino-4-[4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropoxy]phenyl]-3,5-dicyano-2-pyridinyl]sulfanylmethyl]-5-methyl-1,3-oxazol-2-yl]benzoate?

The InChIKey is GVNSZMLLLLCRRG-NRFANRHFSA-N. The full InChI is InChI=1S/C35H39N5O5SSi/c1-21(45-47(7,8)35(3,4)5)19-43-26-15-13-23(14-16-26)30-27(17-36)31(38)40-33(28(30)18-37)46-20-29-22(2)44-32(39-29)24-9-11-25(12-10-24)34(41)42-6/h9-16,21H,19-20H2,1-8H3,(H2,38,40)/t21-/m0/s1.

What are the key properties of methyl 4-[4-[[6-amino-4-[4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropoxy]phenyl]-3,5-dicyano-2-pyridinyl]sulfanylmethyl]-5-methyl-1,3-oxazol-2-yl]benzoate?

methyl 4-[4-[[6-amino-4-[4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropoxy]phenyl]-3,5-dicyano-2-pyridinyl]sulfanylmethyl]-5-methyl-1,3-oxazol-2-yl]benzoate has a molecular weight of 669.88 g/mol, XLogP of 7.91, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[4-[[6-amino-4-[4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropoxy]phenyl]-3,5-dicyano-2-pyridinyl]sulfanylmethyl]-5-methyl-1,3-oxazol-2-yl]benzoate is sourced from PubChem (CID 90208104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).