2-(4-oxo-1-phenyl-54-phenylmethoxycarbonyl-1,3,54-triazaspiro[4.51]hexapentacontan-3-yl)benzoic acid

C74H119N3O5 — CID 88547465

IUPAC2-(4-oxo-1-phenyl-54-phenylmethoxycarbonyl-1,3,54-triazaspiro[4.51]hexapentacontan-3-yl)benzoic acid
SMILESO=C(O)c1ccccc1N1CN(c2ccccc2)C2(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN(C(=O)OCc3ccccc3)CC2)C1=O
InChIInChI=1S/C74H119N3O5/c78-71(79)69-59-51-52-60-70(69)76-66-77(68-57-49-46-50-58-68)74(72(76)80)61-53-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-54-63-75(64-62-74)73(81)82-65-67-55-47-45-48-56-67/h45-52,55-60H,1-44,53-54,61-66H2,(H,78,79)
InChIKeyHBUBPGIGTAGDEP-UHFFFAOYSA-N
MW1130.78 g/mol
LogP22.31
Rot. Bonds5

About 2-(4-oxo-1-phenyl-54-phenylmethoxycarbonyl-1,3,54-triazaspiro[4.51]hexapentacontan-3-yl)benzoic acid

2-(4-oxo-1-phenyl-54-phenylmethoxycarbonyl-1,3,54-triazaspiro[4.51]hexapentacontan-3-yl)benzoic acid (PubChem CID 88547465) has the molecular formula C74H119N3O5 and a molecular weight of 1130.78 g/mol. Its IUPAC name is 2-(4-oxo-1-phenyl-54-phenylmethoxycarbonyl-1,3,54-triazaspiro[4.51]hexapentacontan-3-yl)benzoic acid.

Molecular Properties

Compound Name2-(4-oxo-1-phenyl-54-phenylmethoxycarbonyl-1,3,54-triazaspiro[4.51]hexapentacontan-3-yl)benzoic acid
PubChem CID88547465
Molecular FormulaC74H119N3O5
Molecular Weight1130.78 g/mol
Exact Mass1129.91
IUPAC Name2-(4-oxo-1-phenyl-54-phenylmethoxycarbonyl-1,3,54-triazaspiro[4.51]hexapentacontan-3-yl)benzoic acid
SMILESO=C(O)c1ccccc1N1CN(c2ccccc2)C2(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN(C(=O)OCc3ccccc3)CC2)C1=O
InChIInChI=1S/C74H119N3O5/c78-71(79)69-59-51-52-60-70(69)76-66-77(68-57-49-46-50-58-68)74(72(76)80)61-53-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-54-63-75(64-62-74)73(81)82-65-67-55-47-45-48-56-67/h45-52,55-60H,1-44,53-54,61-66H2,(H,78,79)
InChIKeyHBUBPGIGTAGDEP-UHFFFAOYSA-N
XLogP22.31
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001130.78
LogP ≤ 522.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(4-oxo-1-phenyl-54-phenylmethoxycarbonyl-1,3,54-triazaspiro[4.51]hexapentacontan-3-yl)benzoic acid with MolForge

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Related Compounds

benzyl 3-(2-acetylphenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate
CID 58046700
benzyl piperidine-1-carboxylate
CID 158057698
benzyl (4R)-1-oxo-4-phenyl-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 124560426
benzyl 4-cyclopropyl-4-hydroxyazocane-1-carboxylate
CID 122530664
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 3-oxo-4-phenyl-1,4-diazepane-1-carboxylate
CID 110873869
1-(4-phenylmethoxycarbonylpiperazin-1-yl)cyclohexane-1-carboxylic acid
CID 167739156
benzyl 4-hydroxy-4-phenylazepane-1-carboxylate
CID 138755008
benzyl 4-morpholin-4-yl-4-phenylpiperidine-1-carboxylate
CID 110637877
benzyl 4-carbamoyl-4-phenylpiperidine-1-carboxylate
CID 118012720
(4-aminophenyl)methyl piperidine-1-carboxylate
CID 67586124

Frequently Asked Questions

What is the IUPAC name of 2-(4-oxo-1-phenyl-54-phenylmethoxycarbonyl-1,3,54-triazaspiro[4.51]hexapentacontan-3-yl)benzoic acid?
The IUPAC name of 2-(4-oxo-1-phenyl-54-phenylmethoxycarbonyl-1,3,54-triazaspiro[4.51]hexapentacontan-3-yl)benzoic acid (CID 88547465) is 2-(4-oxo-1-phenyl-54-phenylmethoxycarbonyl-1,3,54-triazaspiro[4.51]hexapentacontan-3-yl)benzoic acid.
What is the SMILES notation for 2-(4-oxo-1-phenyl-54-phenylmethoxycarbonyl-1,3,54-triazaspiro[4.51]hexapentacontan-3-yl)benzoic acid?
The canonical SMILES for 2-(4-oxo-1-phenyl-54-phenylmethoxycarbonyl-1,3,54-triazaspiro[4.51]hexapentacontan-3-yl)benzoic acid is O=C(O)c1ccccc1N1CN(c2ccccc2)C2(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN(C(=O)OCc3ccccc3)CC2)C1=O.
What is the InChIKey of 2-(4-oxo-1-phenyl-54-phenylmethoxycarbonyl-1,3,54-triazaspiro[4.51]hexapentacontan-3-yl)benzoic acid?
The InChIKey is HBUBPGIGTAGDEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H119N3O5/c78-71(79)69-59-51-52-60-70(69)76-66-77(68-57-49-46-50-58-68)74(72(76)80)61-53-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-54-63-75(64-62-74)73(81)82-65-67-55-47-45-48-56-67/h45-52,55-60H,1-44,53-54,61-66H2,(H,78,79).
What are the key properties of 2-(4-oxo-1-phenyl-54-phenylmethoxycarbonyl-1,3,54-triazaspiro[4.51]hexapentacontan-3-yl)benzoic acid?
2-(4-oxo-1-phenyl-54-phenylmethoxycarbonyl-1,3,54-triazaspiro[4.51]hexapentacontan-3-yl)benzoic acid has a molecular weight of 1130.78 g/mol, XLogP of 22.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-oxo-1-phenyl-54-phenylmethoxycarbonyl-1,3,54-triazaspiro[4.51]hexapentacontan-3-yl)benzoic acid is sourced from PubChem (CID 88547465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).