tert-butyl N-[2-[[4-[(8-oxo-9-trityloxynonanoyl)amino]benzoyl]-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]amino]ethyl]carbamate

C51H54F3N5O6 — CID 160812112

IUPACtert-butyl N-[2-[[4-[(8-oxo-9-trityloxynonanoyl)amino]benzoyl]-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCN(Cc1ccc(C2(C(F)(F)F)N=N2)cc1)C(=O)c1ccc(NC(=O)CCCCCCC(=O)COC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C51H54F3N5O6/c1-48(2,3)65-47(63)55-33-34-59(35-37-25-29-42(30-26-37)50(57-58-50)51(52,53)54)46(62)38-27-31-43(32-28-38)56-45(61)24-16-5-4-15-23-44(60)36-64-49(39-17-9-6-10-18-39,40-19-11-7-12-20-40)41-21-13-8-14-22-41/h6-14,17-22,25-32H,4-5,15-16,23-24,33-36H2,1-3H3,(H,55,63)(H,56,61)
InChIKeyPZACWNGFWQWTNV-UHFFFAOYSA-N
MW890.02 g/mol
LogP10.89
Rot. Bonds21

About tert-butyl N-[2-[[4-[(8-oxo-9-trityloxynonanoyl)amino]benzoyl]-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]amino]ethyl]carbamate

tert-butyl N-[2-[[4-[(8-oxo-9-trityloxynonanoyl)amino]benzoyl]-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]amino]ethyl]carbamate (PubChem CID 160812112) has the molecular formula C51H54F3N5O6 and a molecular weight of 890.02 g/mol. Its IUPAC name is tert-butyl N-[2-[[4-[(8-oxo-9-trityloxynonanoyl)amino]benzoyl]-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[4-[(8-oxo-9-trityloxynonanoyl)amino]benzoyl]-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]amino]ethyl]carbamate
PubChem CID160812112
Molecular FormulaC51H54F3N5O6
Molecular Weight890.02 g/mol
Exact Mass889.40
IUPAC Nametert-butyl N-[2-[[4-[(8-oxo-9-trityloxynonanoyl)amino]benzoyl]-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCN(Cc1ccc(C2(C(F)(F)F)N=N2)cc1)C(=O)c1ccc(NC(=O)CCCCCCC(=O)COC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C51H54F3N5O6/c1-48(2,3)65-47(63)55-33-34-59(35-37-25-29-42(30-26-37)50(57-58-50)51(52,53)54)46(62)38-27-31-43(32-28-38)56-45(61)24-16-5-4-15-23-44(60)36-64-49(39-17-9-6-10-18-39,40-19-11-7-12-20-40)41-21-13-8-14-22-41/h6-14,17-22,25-32H,4-5,15-16,23-24,33-36H2,1-3H3,(H,55,63)(H,56,61)
InChIKeyPZACWNGFWQWTNV-UHFFFAOYSA-N
XLogP10.89
TPSA138.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500890.02
LogP ≤ 510.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[4-[(8-oxo-9-trityloxynonanoyl)amino]benzoyl]-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[4-[(8-oxo-9-trityloxynonanoyl)amino]benzoyl]-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]amino]ethyl]carbamate (CID 160812112) is tert-butyl N-[2-[[4-[(8-oxo-9-trityloxynonanoyl)amino]benzoyl]-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[4-[(8-oxo-9-trityloxynonanoyl)amino]benzoyl]-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[4-[(8-oxo-9-trityloxynonanoyl)amino]benzoyl]-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]amino]ethyl]carbamate is CC(C)(C)OC(=O)NCCN(Cc1ccc(C2(C(F)(F)F)N=N2)cc1)C(=O)c1ccc(NC(=O)CCCCCCC(=O)COC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of tert-butyl N-[2-[[4-[(8-oxo-9-trityloxynonanoyl)amino]benzoyl]-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]amino]ethyl]carbamate?
The InChIKey is PZACWNGFWQWTNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H54F3N5O6/c1-48(2,3)65-47(63)55-33-34-59(35-37-25-29-42(30-26-37)50(57-58-50)51(52,53)54)46(62)38-27-31-43(32-28-38)56-45(61)24-16-5-4-15-23-44(60)36-64-49(39-17-9-6-10-18-39,40-19-11-7-12-20-40)41-21-13-8-14-22-41/h6-14,17-22,25-32H,4-5,15-16,23-24,33-36H2,1-3H3,(H,55,63)(H,56,61).
What are the key properties of tert-butyl N-[2-[[4-[(8-oxo-9-trityloxynonanoyl)amino]benzoyl]-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]amino]ethyl]carbamate?
tert-butyl N-[2-[[4-[(8-oxo-9-trityloxynonanoyl)amino]benzoyl]-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]amino]ethyl]carbamate has a molecular weight of 890.02 g/mol, XLogP of 10.89, 21 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[4-[(8-oxo-9-trityloxynonanoyl)amino]benzoyl]-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]amino]ethyl]carbamate is sourced from PubChem (CID 160812112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).