N-[3-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-7-oxo-6H-imidazo[4,5-b]pyridin-5-yl]-2-methylpropanamide

C54H68N5O8PS2 — CID 161479930

About N-[3-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-7-oxo-6H-imidazo[4,5-b]pyridin-5-yl]-2-methylpropanamide

N-[3-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-7-oxo-6H-imidazo[4,5-b]pyridin-5-yl]-2-methylpropanamide (PubChem CID 161479930) has the molecular formula C54H68N5O8PS2 and a molecular weight of 1010.27 g/mol. Its IUPAC name is N-[3-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-7-oxo-6H-imidazo[4,5-b]pyridin-5-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[3-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-7-oxo-6H-imidazo[4,5-b]pyridin-5-yl]-2-methylpropanamide
• PubChem CID: 161479930
• Molecular Formula: C54H68N5O8PS2
• Molecular Weight: 1010.27 g/mol
• Exact Mass: 1009.42
• IUPAC Name: N-[3-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-7-oxo-6H-imidazo[4,5-b]pyridin-5-yl]-2-methylpropanamide
• SMILES: COc1ccc(C(OCC2OC(n3cnc4c3N=C(NC(=O)C(C)C)CC4=O)CC2OP(OCCc2ccccc2SSC(C)(C)C)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C54H68N5O8PS2/c1-35(2)52(61)57-48-31-44(60)50-51(56-48)58(34-55-50)49-32-45(67-68(59(36(3)4)37(5)6)65-30-29-38-17-15-16-20-47(38)69-70-53(7,8)9)46(66-49)33-64-54(39-18-13-12-14-19-39,40-21-25-42(62-10)26-22-40)41-23-27-43(63-11)28-24-41/h12-28,34-37,45-46,49H,29-33H2,1-11H3,(H,56,57,61)
• InChIKey: WEFLLNPQIMQNGA-UHFFFAOYSA-N
• XLogP: 12.11
• TPSA: 134.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1010.27
LogP ≤ 5	12.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-7-oxo-6H-imidazo[4,5-b]pyridin-5-yl]-2-methylpropanamide?

The IUPAC name of N-[3-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-7-oxo-6H-imidazo[4,5-b]pyridin-5-yl]-2-methylpropanamide (CID 161479930) is N-[3-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-7-oxo-6H-imidazo[4,5-b]pyridin-5-yl]-2-methylpropanamide.

What is the SMILES notation for N-[3-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-7-oxo-6H-imidazo[4,5-b]pyridin-5-yl]-2-methylpropanamide?

The canonical SMILES for N-[3-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-7-oxo-6H-imidazo[4,5-b]pyridin-5-yl]-2-methylpropanamide is COc1ccc(C(OCC2OC(n3cnc4c3N=C(NC(=O)C(C)C)CC4=O)CC2OP(OCCc2ccccc2SSC(C)(C)C)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of N-[3-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-7-oxo-6H-imidazo[4,5-b]pyridin-5-yl]-2-methylpropanamide?

The InChIKey is WEFLLNPQIMQNGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H68N5O8PS2/c1-35(2)52(61)57-48-31-44(60)50-51(56-48)58(34-55-50)49-32-45(67-68(59(36(3)4)37(5)6)65-30-29-38-17-15-16-20-47(38)69-70-53(7,8)9)46(66-49)33-64-54(39-18-13-12-14-19-39,40-21-25-42(62-10)26-22-40)41-23-27-43(63-11)28-24-41/h12-28,34-37,45-46,49H,29-33H2,1-11H3,(H,56,57,61).

What are the key properties of N-[3-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-7-oxo-6H-imidazo[4,5-b]pyridin-5-yl]-2-methylpropanamide?

N-[3-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-7-oxo-6H-imidazo[4,5-b]pyridin-5-yl]-2-methylpropanamide has a molecular weight of 1010.27 g/mol, XLogP of 12.11, 21 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-7-oxo-6H-imidazo[4,5-b]pyridin-5-yl]-2-methylpropanamide is sourced from PubChem (CID 161479930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).