1-[(5R)-5-nitrooxyhexoxy]carbonyloxyethyl 2-butyl-5-chloro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate

C50H50ClN7O8 — CID 86648430

About 1-[(5R)-5-nitrooxyhexoxy]carbonyloxyethyl 2-butyl-5-chloro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate

1-[(5R)-5-nitrooxyhexoxy]carbonyloxyethyl 2-butyl-5-chloro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate (PubChem CID 86648430) has the molecular formula C50H50ClN7O8 and a molecular weight of 912.44 g/mol. Its IUPAC name is 1-[(5R)-5-nitrooxyhexoxy]carbonyloxyethyl 2-butyl-5-chloro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate.

Molecular Properties

• Compound Name: 1-[(5R)-5-nitrooxyhexoxy]carbonyloxyethyl 2-butyl-5-chloro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
• PubChem CID: 86648430
• Molecular Formula: C50H50ClN7O8
• Molecular Weight: 912.44 g/mol
• Exact Mass: 911.34
• IUPAC Name: 1-[(5R)-5-nitrooxyhexoxy]carbonyloxyethyl 2-butyl-5-chloro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
• SMILES: CCCCc1nc(Cl)c(C(=O)OC(C)OC(=O)OCCCC[C@@H](C)O[N+](=O)[O-])n1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C50H50ClN7O8/c1-4-5-28-44-52-46(51)45(48(59)64-36(3)65-49(60)63-33-18-17-19-35(2)66-58(61)62)56(44)34-37-29-31-38(32-30-37)42-26-15-16-27-43(42)47-53-54-55-57(47)50(39-20-9-6-10-21-39,40-22-11-7-12-23-40)41-24-13-8-14-25-41/h6-16,20-27,29-32,35-36H,4-5,17-19,28,33-34H2,1-3H3/t35-,36?/m1/s1
• InChIKey: QVKDNIJRFAEYKD-RERZGLEZSA-N
• XLogP: 10.51
• TPSA: 175.62 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	912.44
LogP ≤ 5	10.51
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': 'het-C-het_not_in_ring', '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 1-[(5R)-5-nitrooxyhexoxy]carbonyloxyethyl 2-butyl-5-chloro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?

The IUPAC name of 1-[(5R)-5-nitrooxyhexoxy]carbonyloxyethyl 2-butyl-5-chloro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate (CID 86648430) is 1-[(5R)-5-nitrooxyhexoxy]carbonyloxyethyl 2-butyl-5-chloro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate.

What is the SMILES notation for 1-[(5R)-5-nitrooxyhexoxy]carbonyloxyethyl 2-butyl-5-chloro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?

The canonical SMILES for 1-[(5R)-5-nitrooxyhexoxy]carbonyloxyethyl 2-butyl-5-chloro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate is CCCCc1nc(Cl)c(C(=O)OC(C)OC(=O)OCCCC[C@@H](C)O[N+](=O)[O-])n1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 1-[(5R)-5-nitrooxyhexoxy]carbonyloxyethyl 2-butyl-5-chloro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?

The InChIKey is QVKDNIJRFAEYKD-RERZGLEZSA-N. The full InChI is InChI=1S/C50H50ClN7O8/c1-4-5-28-44-52-46(51)45(48(59)64-36(3)65-49(60)63-33-18-17-19-35(2)66-58(61)62)56(44)34-37-29-31-38(32-30-37)42-26-15-16-27-43(42)47-53-54-55-57(47)50(39-20-9-6-10-21-39,40-22-11-7-12-23-40)41-24-13-8-14-25-41/h6-16,20-27,29-32,35-36H,4-5,17-19,28,33-34H2,1-3H3/t35-,36?/m1/s1.

What are the key properties of 1-[(5R)-5-nitrooxyhexoxy]carbonyloxyethyl 2-butyl-5-chloro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?

1-[(5R)-5-nitrooxyhexoxy]carbonyloxyethyl 2-butyl-5-chloro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate has a molecular weight of 912.44 g/mol, XLogP of 10.51, 21 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5R)-5-nitrooxyhexoxy]carbonyloxyethyl 2-butyl-5-chloro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate is sourced from PubChem (CID 86648430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).