2-[[1-methyl-5-(tritylamino)pyrazol-4-yl]carbamoyl-[2-(tritylamino)ethyl]amino]ethyl N-tert-butylcarbamate

C52H55N7O3 — CID 91001814

IUPAC2-[[1-methyl-5-(tritylamino)pyrazol-4-yl]carbamoyl-[2-(tritylamino)ethyl]amino]ethyl N-tert-butylcarbamate
SMILESCn1ncc(NC(=O)N(CCNC(c2ccccc2)(c2ccccc2)c2ccccc2)CCOC(=O)NC(C)(C)C)c1NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C52H55N7O3/c1-50(2,3)57-49(61)62-38-37-59(36-35-53-51(40-23-11-5-12-24-40,41-25-13-6-14-26-41)42-27-15-7-16-28-42)48(60)55-46-39-54-58(4)47(46)56-52(43-29-17-8-18-30-43,44-31-19-9-20-32-44)45-33-21-10-22-34-45/h5-34,39,53,56H,35-38H2,1-4H3,(H,55,60)(H,57,61)
InChIKeyHVKXOYZTRXXFIG-UHFFFAOYSA-N
MW826.06 g/mol
LogP9.76
Rot. Bonds16

About 2-[[1-methyl-5-(tritylamino)pyrazol-4-yl]carbamoyl-[2-(tritylamino)ethyl]amino]ethyl N-tert-butylcarbamate

2-[[1-methyl-5-(tritylamino)pyrazol-4-yl]carbamoyl-[2-(tritylamino)ethyl]amino]ethyl N-tert-butylcarbamate (PubChem CID 91001814) has the molecular formula C52H55N7O3 and a molecular weight of 826.06 g/mol. Its IUPAC name is 2-[[1-methyl-5-(tritylamino)pyrazol-4-yl]carbamoyl-[2-(tritylamino)ethyl]amino]ethyl N-tert-butylcarbamate.

Molecular Properties

Compound Name2-[[1-methyl-5-(tritylamino)pyrazol-4-yl]carbamoyl-[2-(tritylamino)ethyl]amino]ethyl N-tert-butylcarbamate
PubChem CID91001814
Molecular FormulaC52H55N7O3
Molecular Weight826.06 g/mol
Exact Mass825.44
IUPAC Name2-[[1-methyl-5-(tritylamino)pyrazol-4-yl]carbamoyl-[2-(tritylamino)ethyl]amino]ethyl N-tert-butylcarbamate
SMILESCn1ncc(NC(=O)N(CCNC(c2ccccc2)(c2ccccc2)c2ccccc2)CCOC(=O)NC(C)(C)C)c1NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C52H55N7O3/c1-50(2,3)57-49(61)62-38-37-59(36-35-53-51(40-23-11-5-12-24-40,41-25-13-6-14-26-41)42-27-15-7-16-28-42)48(60)55-46-39-54-58(4)47(46)56-52(43-29-17-8-18-30-43,44-31-19-9-20-32-44)45-33-21-10-22-34-45/h5-34,39,53,56H,35-38H2,1-4H3,(H,55,60)(H,57,61)
InChIKeyHVKXOYZTRXXFIG-UHFFFAOYSA-N
XLogP9.76
TPSA112.55 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.06
LogP ≤ 59.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 2-[[1-methyl-5-(tritylamino)pyrazol-4-yl]carbamoyl-[2-(tritylamino)ethyl]amino]ethyl N-tert-butylcarbamate?
The IUPAC name of 2-[[1-methyl-5-(tritylamino)pyrazol-4-yl]carbamoyl-[2-(tritylamino)ethyl]amino]ethyl N-tert-butylcarbamate (CID 91001814) is 2-[[1-methyl-5-(tritylamino)pyrazol-4-yl]carbamoyl-[2-(tritylamino)ethyl]amino]ethyl N-tert-butylcarbamate.
What is the SMILES notation for 2-[[1-methyl-5-(tritylamino)pyrazol-4-yl]carbamoyl-[2-(tritylamino)ethyl]amino]ethyl N-tert-butylcarbamate?
The canonical SMILES for 2-[[1-methyl-5-(tritylamino)pyrazol-4-yl]carbamoyl-[2-(tritylamino)ethyl]amino]ethyl N-tert-butylcarbamate is Cn1ncc(NC(=O)N(CCNC(c2ccccc2)(c2ccccc2)c2ccccc2)CCOC(=O)NC(C)(C)C)c1NC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[[1-methyl-5-(tritylamino)pyrazol-4-yl]carbamoyl-[2-(tritylamino)ethyl]amino]ethyl N-tert-butylcarbamate?
The InChIKey is HVKXOYZTRXXFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H55N7O3/c1-50(2,3)57-49(61)62-38-37-59(36-35-53-51(40-23-11-5-12-24-40,41-25-13-6-14-26-41)42-27-15-7-16-28-42)48(60)55-46-39-54-58(4)47(46)56-52(43-29-17-8-18-30-43,44-31-19-9-20-32-44)45-33-21-10-22-34-45/h5-34,39,53,56H,35-38H2,1-4H3,(H,55,60)(H,57,61).
What are the key properties of 2-[[1-methyl-5-(tritylamino)pyrazol-4-yl]carbamoyl-[2-(tritylamino)ethyl]amino]ethyl N-tert-butylcarbamate?
2-[[1-methyl-5-(tritylamino)pyrazol-4-yl]carbamoyl-[2-(tritylamino)ethyl]amino]ethyl N-tert-butylcarbamate has a molecular weight of 826.06 g/mol, XLogP of 9.76, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-methyl-5-(tritylamino)pyrazol-4-yl]carbamoyl-[2-(tritylamino)ethyl]amino]ethyl N-tert-butylcarbamate is sourced from PubChem (CID 91001814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).