3-[3,4-bis(phenylmethoxy)phenyl]-N-[[2-butyl-5-chloro-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl]propanamide

C64H58ClN7O3 — CID 57409568

About 3-[3,4-bis(phenylmethoxy)phenyl]-N-[[2-butyl-5-chloro-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl]propanamide

3-[3,4-bis(phenylmethoxy)phenyl]-N-[[2-butyl-5-chloro-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl]propanamide (PubChem CID 57409568) has the molecular formula C64H58ClN7O3 and a molecular weight of 1008.67 g/mol. Its IUPAC name is 3-[3,4-bis(phenylmethoxy)phenyl]-N-[[2-butyl-5-chloro-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl]propanamide.

Molecular Properties

• Compound Name: 3-[3,4-bis(phenylmethoxy)phenyl]-N-[[2-butyl-5-chloro-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl]propanamide
• PubChem CID: 57409568
• Molecular Formula: C64H58ClN7O3
• Molecular Weight: 1008.67 g/mol
• Exact Mass: 1007.43
• IUPAC Name: 3-[3,4-bis(phenylmethoxy)phenyl]-N-[[2-butyl-5-chloro-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl]propanamide
• SMILES: CCCCc1nc(Cl)c(CNC(=O)CCc2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)n1Cc1ccc(-c2ccccc2-c2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)cc1
• InChI: InChI=1S/C64H58ClN7O3/c1-2-3-33-60-67-62(65)57(43-66-61(73)41-37-47-36-40-58(74-45-49-21-9-4-10-22-49)59(42-47)75-46-50-23-11-5-12-24-50)71(60)44-48-34-38-51(39-35-48)55-31-19-20-32-56(55)63-68-70-72(69-63)64(52-25-13-6-14-26-52,53-27-15-7-16-28-53)54-29-17-8-18-30-54/h4-32,34-36,38-40,42H,2-3,33,37,41,43-46H2,1H3,(H,66,73)
• InChIKey: CPHFSXMFQYCWOB-UHFFFAOYSA-N
• XLogP: 13.50
• TPSA: 108.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1008.67
LogP ≤ 5	13.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3,4-bis(phenylmethoxy)phenyl]-N-[[2-butyl-5-chloro-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl]propanamide?

The IUPAC name of 3-[3,4-bis(phenylmethoxy)phenyl]-N-[[2-butyl-5-chloro-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl]propanamide (CID 57409568) is 3-[3,4-bis(phenylmethoxy)phenyl]-N-[[2-butyl-5-chloro-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl]propanamide.

What is the SMILES notation for 3-[3,4-bis(phenylmethoxy)phenyl]-N-[[2-butyl-5-chloro-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl]propanamide?

The canonical SMILES for 3-[3,4-bis(phenylmethoxy)phenyl]-N-[[2-butyl-5-chloro-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl]propanamide is CCCCc1nc(Cl)c(CNC(=O)CCc2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)n1Cc1ccc(-c2ccccc2-c2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)cc1.

What is the InChIKey of 3-[3,4-bis(phenylmethoxy)phenyl]-N-[[2-butyl-5-chloro-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl]propanamide?

The InChIKey is CPHFSXMFQYCWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H58ClN7O3/c1-2-3-33-60-67-62(65)57(43-66-61(73)41-37-47-36-40-58(74-45-49-21-9-4-10-22-49)59(42-47)75-46-50-23-11-5-12-24-50)71(60)44-48-34-38-51(39-35-48)55-31-19-20-32-56(55)63-68-70-72(69-63)64(52-25-13-6-14-26-52,53-27-15-7-16-28-53)54-29-17-8-18-30-54/h4-32,34-36,38-40,42H,2-3,33,37,41,43-46H2,1H3,(H,66,73).

What are the key properties of 3-[3,4-bis(phenylmethoxy)phenyl]-N-[[2-butyl-5-chloro-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl]propanamide?

3-[3,4-bis(phenylmethoxy)phenyl]-N-[[2-butyl-5-chloro-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl]propanamide has a molecular weight of 1008.67 g/mol, XLogP of 13.50, 22 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3,4-bis(phenylmethoxy)phenyl]-N-[[2-butyl-5-chloro-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl]propanamide is sourced from PubChem (CID 57409568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).