tert-butyl N-[[2,3-dihydro-1H-imidazo[2,1-e]pyrazol-7-yl-[2-(tritylamino)ethyl]amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]carbamate

C37H47N7O4 — CID 136660370

IUPACtert-butyl N-[[2,3-dihydro-1H-imidazo[2,1-e]pyrazol-7-yl-[2-(tritylamino)ethyl]amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC(NC(=O)OC(C)(C)C)N(CCNC(c1ccccc1)(c1ccccc1)c1ccccc1)c1cnn2c1NCC2
InChIInChI=1S/C37H47N7O4/c1-35(2,3)47-33(45)41-32(42-34(46)48-36(4,5)6)43(30-26-40-44-25-22-38-31(30)44)24-23-39-37(27-16-10-7-11-17-27,28-18-12-8-13-19-28)29-20-14-9-15-21-29/h7-21,26,32,38-39H,22-25H2,1-6H3,(H,41,45)(H,42,46)
InChIKeyBTVWJJHKCKHWFY-UHFFFAOYSA-N
MW653.83 g/mol
LogP6.03
Rot. Bonds11

About tert-butyl N-[[2,3-dihydro-1H-imidazo[2,1-e]pyrazol-7-yl-[2-(tritylamino)ethyl]amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]carbamate

tert-butyl N-[[2,3-dihydro-1H-imidazo[2,1-e]pyrazol-7-yl-[2-(tritylamino)ethyl]amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]carbamate (PubChem CID 136660370) has the molecular formula C37H47N7O4 and a molecular weight of 653.83 g/mol. Its IUPAC name is tert-butyl N-[[2,3-dihydro-1H-imidazo[2,1-e]pyrazol-7-yl-[2-(tritylamino)ethyl]amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2,3-dihydro-1H-imidazo[2,1-e]pyrazol-7-yl-[2-(tritylamino)ethyl]amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]carbamate
PubChem CID136660370
Molecular FormulaC37H47N7O4
Molecular Weight653.83 g/mol
Exact Mass653.37
IUPAC Nametert-butyl N-[[2,3-dihydro-1H-imidazo[2,1-e]pyrazol-7-yl-[2-(tritylamino)ethyl]amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC(NC(=O)OC(C)(C)C)N(CCNC(c1ccccc1)(c1ccccc1)c1ccccc1)c1cnn2c1NCC2
InChIInChI=1S/C37H47N7O4/c1-35(2,3)47-33(45)41-32(42-34(46)48-36(4,5)6)43(30-26-40-44-25-22-38-31(30)44)24-23-39-37(27-16-10-7-11-17-27,28-18-12-8-13-19-28)29-20-14-9-15-21-29/h7-21,26,32,38-39H,22-25H2,1-6H3,(H,41,45)(H,42,46)
InChIKeyBTVWJJHKCKHWFY-UHFFFAOYSA-N
XLogP6.03
TPSA121.78 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.83
LogP ≤ 56.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl N-[2-[3-[2-aminoethyl-[2-(tritylamino)ethyl]amino]-3-oxopropoxy]ethyl]carbamate
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tert-butyl N-ethyl-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-(tritylamino)propyl]amino]butyl]carbamate
CID 101096516
tert-butyl N-[2-(2-phenylpropan-2-ylamino)ethyl]carbamate
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tert-butyl N-[(2S)-1-amino-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2,3-dihydro-1H-imidazo[2,1-e]pyrazol-7-yl-[2-(tritylamino)ethyl]amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]carbamate?
The IUPAC name of tert-butyl N-[[2,3-dihydro-1H-imidazo[2,1-e]pyrazol-7-yl-[2-(tritylamino)ethyl]amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]carbamate (CID 136660370) is tert-butyl N-[[2,3-dihydro-1H-imidazo[2,1-e]pyrazol-7-yl-[2-(tritylamino)ethyl]amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2,3-dihydro-1H-imidazo[2,1-e]pyrazol-7-yl-[2-(tritylamino)ethyl]amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[2,3-dihydro-1H-imidazo[2,1-e]pyrazol-7-yl-[2-(tritylamino)ethyl]amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]carbamate is CC(C)(C)OC(=O)NC(NC(=O)OC(C)(C)C)N(CCNC(c1ccccc1)(c1ccccc1)c1ccccc1)c1cnn2c1NCC2.
What is the InChIKey of tert-butyl N-[[2,3-dihydro-1H-imidazo[2,1-e]pyrazol-7-yl-[2-(tritylamino)ethyl]amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]carbamate?
The InChIKey is BTVWJJHKCKHWFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47N7O4/c1-35(2,3)47-33(45)41-32(42-34(46)48-36(4,5)6)43(30-26-40-44-25-22-38-31(30)44)24-23-39-37(27-16-10-7-11-17-27,28-18-12-8-13-19-28)29-20-14-9-15-21-29/h7-21,26,32,38-39H,22-25H2,1-6H3,(H,41,45)(H,42,46).
What are the key properties of tert-butyl N-[[2,3-dihydro-1H-imidazo[2,1-e]pyrazol-7-yl-[2-(tritylamino)ethyl]amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]carbamate?
tert-butyl N-[[2,3-dihydro-1H-imidazo[2,1-e]pyrazol-7-yl-[2-(tritylamino)ethyl]amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]carbamate has a molecular weight of 653.83 g/mol, XLogP of 6.03, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2,3-dihydro-1H-imidazo[2,1-e]pyrazol-7-yl-[2-(tritylamino)ethyl]amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]carbamate is sourced from PubChem (CID 136660370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).