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

C31H36N6O3 — CID 90711748

IUPAC2-[[1-methyl-5-(tritylamino)pyrazol-4-yl]carbamoylamino]ethyl N-tert-butylcarbamate
SMILESCn1ncc(NC(=O)NCCOC(=O)NC(C)(C)C)c1NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H36N6O3/c1-30(2,3)36-29(39)40-21-20-32-28(38)34-26-22-33-37(4)27(26)35-31(23-14-8-5-9-15-23,24-16-10-6-11-17-24)25-18-12-7-13-19-25/h5-19,22,35H,20-21H2,1-4H3,(H,36,39)(H2,32,34,38)
InChIKeyYKDBOAFAMSDSSM-UHFFFAOYSA-N
MW540.67 g/mol
LogP5.47
Rot. Bonds9

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

2-[[1-methyl-5-(tritylamino)pyrazol-4-yl]carbamoylamino]ethyl N-tert-butylcarbamate (PubChem CID 90711748) has the molecular formula C31H36N6O3 and a molecular weight of 540.67 g/mol. Its IUPAC name is 2-[[1-methyl-5-(tritylamino)pyrazol-4-yl]carbamoylamino]ethyl N-tert-butylcarbamate.

Molecular Properties

Compound Name2-[[1-methyl-5-(tritylamino)pyrazol-4-yl]carbamoylamino]ethyl N-tert-butylcarbamate
PubChem CID90711748
Molecular FormulaC31H36N6O3
Molecular Weight540.67 g/mol
Exact Mass540.28
IUPAC Name2-[[1-methyl-5-(tritylamino)pyrazol-4-yl]carbamoylamino]ethyl N-tert-butylcarbamate
SMILESCn1ncc(NC(=O)NCCOC(=O)NC(C)(C)C)c1NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H36N6O3/c1-30(2,3)36-29(39)40-21-20-32-28(38)34-26-22-33-37(4)27(26)35-31(23-14-8-5-9-15-23,24-16-10-6-11-17-24)25-18-12-7-13-19-25/h5-19,22,35H,20-21H2,1-4H3,(H,36,39)(H2,32,34,38)
InChIKeyYKDBOAFAMSDSSM-UHFFFAOYSA-N
XLogP5.47
TPSA109.31 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.67
LogP ≤ 55.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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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Related Compounds

2-[[1-methyl-5-(tritylamino)pyrazol-4-yl]carbamoylamino]ethyliminomethylcarbamic acid
CID 69464093
2-[(2-chlorophenyl)carbamoylamino]ethyl N-tert-butylcarbamate
CID 153406093
carbamic acid;2-(methylamino)-N-[1-methyl-5-(tritylamino)pyrazol-4-yl]acetamide
CID 69464866
[5-carbamoyloxy-6,6-dimethyl-1-[[1-methyl-5-(tritylamino)pyrazol-4-yl]amino]-1-oxoheptan-2-yl] carbamate
CID 90741513
[N-carboxy-N'-[(2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[[1-methyl-5-(tritylamino)pyrazol-4-yl]amino]-1-oxobutan-2-yl]carbamimidoyl]carbamic acid
CID 68516677
2-[[2-[[1-methyl-5-(tritylamino)pyrazol-4-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]ethylcarbamic acid
CID 87990318
tert-butyl N-[(3R)-1-[[1-methyl-5-(tritylamino)pyrazol-4-yl]carbamoyl]pyrrolidin-3-yl]carbamate
CID 86593410
2-[[6-(hydroxymethyl)pyridine-3-carbonyl]amino]ethyl N-tert-butylcarbamate
CID 123701811
1-methyl-4-N-[2-(tritylamino)ethyl]pyrazole-4,5-diamine
CID 68954840
2-(tert-butylcarbamoyloxy)ethyl N-tert-butylcarbamate
CID 176596941
[3-[[5-amino-1-(2-fluoroethyl)pyrazol-4-yl]amino]-3-oxopropyl] N-tert-butylcarbamate
CID 91118467
2-sulfanylethyl N-(2-phenylpropan-2-yl)carbamate
CID 88875751

Frequently Asked Questions

What is the IUPAC name of 2-[[1-methyl-5-(tritylamino)pyrazol-4-yl]carbamoylamino]ethyl N-tert-butylcarbamate?
The IUPAC name of 2-[[1-methyl-5-(tritylamino)pyrazol-4-yl]carbamoylamino]ethyl N-tert-butylcarbamate (CID 90711748) is 2-[[1-methyl-5-(tritylamino)pyrazol-4-yl]carbamoylamino]ethyl N-tert-butylcarbamate.
What is the SMILES notation for 2-[[1-methyl-5-(tritylamino)pyrazol-4-yl]carbamoylamino]ethyl N-tert-butylcarbamate?
The canonical SMILES for 2-[[1-methyl-5-(tritylamino)pyrazol-4-yl]carbamoylamino]ethyl N-tert-butylcarbamate is Cn1ncc(NC(=O)NCCOC(=O)NC(C)(C)C)c1NC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[[1-methyl-5-(tritylamino)pyrazol-4-yl]carbamoylamino]ethyl N-tert-butylcarbamate?
The InChIKey is YKDBOAFAMSDSSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O3/c1-30(2,3)36-29(39)40-21-20-32-28(38)34-26-22-33-37(4)27(26)35-31(23-14-8-5-9-15-23,24-16-10-6-11-17-24)25-18-12-7-13-19-25/h5-19,22,35H,20-21H2,1-4H3,(H,36,39)(H2,32,34,38).
What are the key properties of 2-[[1-methyl-5-(tritylamino)pyrazol-4-yl]carbamoylamino]ethyl N-tert-butylcarbamate?
2-[[1-methyl-5-(tritylamino)pyrazol-4-yl]carbamoylamino]ethyl N-tert-butylcarbamate has a molecular weight of 540.67 g/mol, XLogP of 5.47, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-methyl-5-(tritylamino)pyrazol-4-yl]carbamoylamino]ethyl N-tert-butylcarbamate is sourced from PubChem (CID 90711748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).