ethyl 5-[2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-nitrophenoxy]ethylsulfanylmethyl]-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate

C57H58N8O7S — CID 89496367

About ethyl 5-[2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-nitrophenoxy]ethylsulfanylmethyl]-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate

ethyl 5-[2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-nitrophenoxy]ethylsulfanylmethyl]-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate (PubChem CID 89496367) has the molecular formula C57H58N8O7S and a molecular weight of 999.21 g/mol. Its IUPAC name is ethyl 5-[2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-nitrophenoxy]ethylsulfanylmethyl]-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-nitrophenoxy]ethylsulfanylmethyl]-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
• PubChem CID: 89496367
• Molecular Formula: C57H58N8O7S
• Molecular Weight: 999.21 g/mol
• Exact Mass: 998.41
• IUPAC Name: ethyl 5-[2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-nitrophenoxy]ethylsulfanylmethyl]-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
• SMILES: CCCc1nc(CSCCOc2ccc([N+](=O)[O-])c(N(C)C(=O)OC(C)(C)C)c2)c(C(=O)OCC)n1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C57H58N8O7S/c1-7-20-51-58-48(39-73-36-35-71-45-33-34-49(65(68)69)50(37-45)62(6)55(67)72-56(3,4)5)52(54(66)70-8-2)63(51)38-40-29-31-41(32-30-40)46-27-18-19-28-47(46)53-59-60-61-64(53)57(42-21-12-9-13-22-42,43-23-14-10-15-24-43)44-25-16-11-17-26-44/h9-19,21-34,37H,7-8,20,35-36,38-39H2,1-6H3
• InChIKey: YPNDYJJUVFTBOM-UHFFFAOYSA-N
• XLogP: 11.81
• TPSA: 169.63 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	999.21
LogP ≤ 5	11.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-nitrophenoxy]ethylsulfanylmethyl]-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?

The IUPAC name of ethyl 5-[2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-nitrophenoxy]ethylsulfanylmethyl]-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate (CID 89496367) is ethyl 5-[2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-nitrophenoxy]ethylsulfanylmethyl]-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate.

What is the SMILES notation for ethyl 5-[2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-nitrophenoxy]ethylsulfanylmethyl]-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?

The canonical SMILES for ethyl 5-[2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-nitrophenoxy]ethylsulfanylmethyl]-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate is CCCc1nc(CSCCOc2ccc([N+](=O)[O-])c(N(C)C(=O)OC(C)(C)C)c2)c(C(=O)OCC)n1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of ethyl 5-[2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-nitrophenoxy]ethylsulfanylmethyl]-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?

The InChIKey is YPNDYJJUVFTBOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H58N8O7S/c1-7-20-51-58-48(39-73-36-35-71-45-33-34-49(65(68)69)50(37-45)62(6)55(67)72-56(3,4)5)52(54(66)70-8-2)63(51)38-40-29-31-41(32-30-40)46-27-18-19-28-47(46)53-59-60-61-64(53)57(42-21-12-9-13-22-42,43-23-14-10-15-24-43)44-25-16-11-17-26-44/h9-19,21-34,37H,7-8,20,35-36,38-39H2,1-6H3.

What are the key properties of ethyl 5-[2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-nitrophenoxy]ethylsulfanylmethyl]-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?

ethyl 5-[2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-nitrophenoxy]ethylsulfanylmethyl]-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate has a molecular weight of 999.21 g/mol, XLogP of 11.81, 20 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-nitrophenoxy]ethylsulfanylmethyl]-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate is sourced from PubChem (CID 89496367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).