tert-butyl N-[(2R)-1-[4-(cyclohexylmethyl)-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-[[(2R)-3-[4-(cyclohexylmethyl)-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]diselanyl]-1-oxopropan-2-yl]carbamate

C54H74N8O6Se2 — CID 25252678

IUPACtert-butyl N-[(2R)-1-[4-(cyclohexylmethyl)-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-[[(2R)-3-[4-(cyclohexylmethyl)-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]diselanyl]-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](C[Se][Se]C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCn2nc(-c3ccccc3)cc2C1CC1CCCCC1)C(=O)N1CCn2nc(-c3ccccc3)cc2C1CC1CCCCC1
InChIInChI=1S/C54H74N8O6Se2/c1-53(2,3)67-51(65)55-43(49(63)59-27-29-61-47(45(59)31-37-19-11-7-12-20-37)33-41(57-61)39-23-15-9-16-24-39)35-69-70-36-44(56-52(66)68-54(4,5)6)50(64)60-28-30-62-48(46(60)32-38-21-13-8-14-22-38)34-42(58-62)40-25-17-10-18-26-40/h9-10,15-18,23-26,33-34,37-38,43-46H,7-8,11-14,19-22,27-32,35-36H2,1-6H3,(H,55,65)(H,56,66)/t43-,44-,45?,46?/m0/s1
InChIKeyFGSQGSKEZLQKFD-CCJNPDPQSA-N
MW1089.16 g/mol
LogP9.77
Rot. Bonds15

About tert-butyl N-[(2R)-1-[4-(cyclohexylmethyl)-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-[[(2R)-3-[4-(cyclohexylmethyl)-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]diselanyl]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2R)-1-[4-(cyclohexylmethyl)-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-[[(2R)-3-[4-(cyclohexylmethyl)-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]diselanyl]-1-oxopropan-2-yl]carbamate (PubChem CID 25252678) has the molecular formula C54H74N8O6Se2 and a molecular weight of 1089.16 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[4-(cyclohexylmethyl)-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-[[(2R)-3-[4-(cyclohexylmethyl)-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]diselanyl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-[4-(cyclohexylmethyl)-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-[[(2R)-3-[4-(cyclohexylmethyl)-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]diselanyl]-1-oxopropan-2-yl]carbamate
PubChem CID25252678
Molecular FormulaC54H74N8O6Se2
Molecular Weight1089.16 g/mol
Exact Mass1090.41
IUPAC Nametert-butyl N-[(2R)-1-[4-(cyclohexylmethyl)-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-[[(2R)-3-[4-(cyclohexylmethyl)-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]diselanyl]-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](C[Se][Se]C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCn2nc(-c3ccccc3)cc2C1CC1CCCCC1)C(=O)N1CCn2nc(-c3ccccc3)cc2C1CC1CCCCC1
InChIInChI=1S/C54H74N8O6Se2/c1-53(2,3)67-51(65)55-43(49(63)59-27-29-61-47(45(59)31-37-19-11-7-12-20-37)33-41(57-61)39-23-15-9-16-24-39)35-69-70-36-44(56-52(66)68-54(4,5)6)50(64)60-28-30-62-48(46(60)32-38-21-13-8-14-22-38)34-42(58-62)40-25-17-10-18-26-40/h9-10,15-18,23-26,33-34,37-38,43-46H,7-8,11-14,19-22,27-32,35-36H2,1-6H3,(H,55,65)(H,56,66)/t43-,44-,45?,46?/m0/s1
InChIKeyFGSQGSKEZLQKFD-CCJNPDPQSA-N
XLogP9.77
TPSA152.92 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001089.16
LogP ≤ 59.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2R)-1-[4-(cyclohexylmethyl)-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-[[(2R)-3-[4-(cyclohexylmethyl)-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]diselanyl]-1-oxopropan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[4-(cyclohexylmethyl)-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-[[(2R)-3-[4-(cyclohexylmethyl)-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]diselanyl]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-[4-(cyclohexylmethyl)-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-[[(2R)-3-[4-(cyclohexylmethyl)-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]diselanyl]-1-oxopropan-2-yl]carbamate (CID 25252678) is tert-butyl N-[(2R)-1-[4-(cyclohexylmethyl)-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-[[(2R)-3-[4-(cyclohexylmethyl)-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]diselanyl]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-[4-(cyclohexylmethyl)-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-[[(2R)-3-[4-(cyclohexylmethyl)-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]diselanyl]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-[4-(cyclohexylmethyl)-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-[[(2R)-3-[4-(cyclohexylmethyl)-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]diselanyl]-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](C[Se][Se]C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCn2nc(-c3ccccc3)cc2C1CC1CCCCC1)C(=O)N1CCn2nc(-c3ccccc3)cc2C1CC1CCCCC1.
What is the InChIKey of tert-butyl N-[(2R)-1-[4-(cyclohexylmethyl)-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-[[(2R)-3-[4-(cyclohexylmethyl)-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]diselanyl]-1-oxopropan-2-yl]carbamate?
The InChIKey is FGSQGSKEZLQKFD-CCJNPDPQSA-N. The full InChI is InChI=1S/C54H74N8O6Se2/c1-53(2,3)67-51(65)55-43(49(63)59-27-29-61-47(45(59)31-37-19-11-7-12-20-37)33-41(57-61)39-23-15-9-16-24-39)35-69-70-36-44(56-52(66)68-54(4,5)6)50(64)60-28-30-62-48(46(60)32-38-21-13-8-14-22-38)34-42(58-62)40-25-17-10-18-26-40/h9-10,15-18,23-26,33-34,37-38,43-46H,7-8,11-14,19-22,27-32,35-36H2,1-6H3,(H,55,65)(H,56,66)/t43-,44-,45?,46?/m0/s1.
What are the key properties of tert-butyl N-[(2R)-1-[4-(cyclohexylmethyl)-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-[[(2R)-3-[4-(cyclohexylmethyl)-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]diselanyl]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2R)-1-[4-(cyclohexylmethyl)-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-[[(2R)-3-[4-(cyclohexylmethyl)-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]diselanyl]-1-oxopropan-2-yl]carbamate has a molecular weight of 1089.16 g/mol, XLogP of 9.77, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-[4-(cyclohexylmethyl)-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-[[(2R)-3-[4-(cyclohexylmethyl)-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]diselanyl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 25252678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).