3-[[2-butyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]-4-phenylbutanoic acid

C51H47N7O3 — CID 67390890

IUPAC3-[[2-butyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]-4-phenylbutanoic acid
SMILESCCCCc1nc(C(=O)NC(CC(=O)O)Cc2ccccc2)cn1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C51H47N7O3/c1-2-3-28-47-53-46(50(61)52-43(34-48(59)60)33-37-18-8-4-9-19-37)36-57(47)35-38-29-31-39(32-30-38)44-26-16-17-27-45(44)49-54-55-56-58(49)51(40-20-10-5-11-21-40,41-22-12-6-13-23-41)42-24-14-7-15-25-42/h4-27,29-32,36,43H,2-3,28,33-35H2,1H3,(H,52,61)(H,59,60)
InChIKeyXALWONUVZUOQIG-UHFFFAOYSA-N
MW805.98 g/mol
LogP9.25
Rot. Bonds17

About 3-[[2-butyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]-4-phenylbutanoic acid

3-[[2-butyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]-4-phenylbutanoic acid (PubChem CID 67390890) has the molecular formula C51H47N7O3 and a molecular weight of 805.98 g/mol. Its IUPAC name is 3-[[2-butyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name3-[[2-butyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]-4-phenylbutanoic acid
PubChem CID67390890
Molecular FormulaC51H47N7O3
Molecular Weight805.98 g/mol
Exact Mass805.37
IUPAC Name3-[[2-butyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]-4-phenylbutanoic acid
SMILESCCCCc1nc(C(=O)NC(CC(=O)O)Cc2ccccc2)cn1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C51H47N7O3/c1-2-3-28-47-53-46(50(61)52-43(34-48(59)60)33-37-18-8-4-9-19-37)36-57(47)35-38-29-31-39(32-30-38)44-26-16-17-27-45(44)49-54-55-56-58(49)51(40-20-10-5-11-21-40,41-22-12-6-13-23-41)42-24-14-7-15-25-42/h4-27,29-32,36,43H,2-3,28,33-35H2,1H3,(H,52,61)(H,59,60)
InChIKeyXALWONUVZUOQIG-UHFFFAOYSA-N
XLogP9.25
TPSA127.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.98
LogP ≤ 59.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-butyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]-4-phenylbutanoic acid?
The IUPAC name of 3-[[2-butyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]-4-phenylbutanoic acid (CID 67390890) is 3-[[2-butyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]-4-phenylbutanoic acid.
What is the SMILES notation for 3-[[2-butyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]-4-phenylbutanoic acid?
The canonical SMILES for 3-[[2-butyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]-4-phenylbutanoic acid is CCCCc1nc(C(=O)NC(CC(=O)O)Cc2ccccc2)cn1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 3-[[2-butyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]-4-phenylbutanoic acid?
The InChIKey is XALWONUVZUOQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H47N7O3/c1-2-3-28-47-53-46(50(61)52-43(34-48(59)60)33-37-18-8-4-9-19-37)36-57(47)35-38-29-31-39(32-30-38)44-26-16-17-27-45(44)49-54-55-56-58(49)51(40-20-10-5-11-21-40,41-22-12-6-13-23-41)42-24-14-7-15-25-42/h4-27,29-32,36,43H,2-3,28,33-35H2,1H3,(H,52,61)(H,59,60).
What are the key properties of 3-[[2-butyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]-4-phenylbutanoic acid?
3-[[2-butyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]-4-phenylbutanoic acid has a molecular weight of 805.98 g/mol, XLogP of 9.25, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-butyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]-4-phenylbutanoic acid is sourced from PubChem (CID 67390890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).