5-[[4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-nitrophenoxy]phenyl]methylsulfanylmethyl]-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid

C60H56N8O7S — CID 89496673

About 5-[[4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-nitrophenoxy]phenyl]methylsulfanylmethyl]-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid

5-[[4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-nitrophenoxy]phenyl]methylsulfanylmethyl]-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid (PubChem CID 89496673) has the molecular formula C60H56N8O7S and a molecular weight of 1033.22 g/mol. Its IUPAC name is 5-[[4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-nitrophenoxy]phenyl]methylsulfanylmethyl]-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-nitrophenoxy]phenyl]methylsulfanylmethyl]-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
• PubChem CID: 89496673
• Molecular Formula: C60H56N8O7S
• Molecular Weight: 1033.22 g/mol
• Exact Mass: 1032.40
• IUPAC Name: 5-[[4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-nitrophenoxy]phenyl]methylsulfanylmethyl]-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
• SMILES: CCCc1nc(CSCc2ccc(Oc3ccc([N+](=O)[O-])c(N(C)C(=O)OC(C)(C)C)c3)cc2)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C60H56N8O7S/c1-6-18-54-61-51(40-76-39-42-29-33-47(34-30-42)74-48-35-36-52(68(72)73)53(37-48)65(5)58(71)75-59(2,3)4)55(57(69)70)66(54)38-41-27-31-43(32-28-41)49-25-16-17-26-50(49)56-62-63-64-67(56)60(44-19-10-7-11-20-44,45-21-12-8-13-22-45)46-23-14-9-15-24-46/h7-17,19-37H,6,18,38-40H2,1-5H3,(H,69,70)
• InChIKey: PNZZUNIMRVWHOP-UHFFFAOYSA-N
• XLogP: 13.25
• TPSA: 180.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1033.22
LogP ≤ 5	13.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'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 5-[[4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-nitrophenoxy]phenyl]methylsulfanylmethyl]-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid?

The IUPAC name of 5-[[4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-nitrophenoxy]phenyl]methylsulfanylmethyl]-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid (CID 89496673) is 5-[[4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-nitrophenoxy]phenyl]methylsulfanylmethyl]-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid.

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

The canonical SMILES for 5-[[4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-nitrophenoxy]phenyl]methylsulfanylmethyl]-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid is CCCc1nc(CSCc2ccc(Oc3ccc([N+](=O)[O-])c(N(C)C(=O)OC(C)(C)C)c3)cc2)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.

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

The InChIKey is PNZZUNIMRVWHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H56N8O7S/c1-6-18-54-61-51(40-76-39-42-29-33-47(34-30-42)74-48-35-36-52(68(72)73)53(37-48)65(5)58(71)75-59(2,3)4)55(57(69)70)66(54)38-41-27-31-43(32-28-41)49-25-16-17-26-50(49)56-62-63-64-67(56)60(44-19-10-7-11-20-44,45-21-12-8-13-22-45)46-23-14-9-15-24-46/h7-17,19-37H,6,18,38-40H2,1-5H3,(H,69,70).

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

5-[[4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-nitrophenoxy]phenyl]methylsulfanylmethyl]-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid has a molecular weight of 1033.22 g/mol, XLogP of 13.25, 19 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-nitrophenoxy]phenyl]methylsulfanylmethyl]-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 89496673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).