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

C48H66N8O6S2 — CID 25254211

IUPACtert-butyl N-[(2R)-1-(4-butyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-3-[[(2R)-3-(4-butyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]carbamate
SMILESCCCCC1c2cc(-c3ccccc3)nn2CCN1C(=O)[C@H](CSSC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCn2nc(-c3ccccc3)cc2C1CCCC)NC(=O)OC(C)(C)C
InChIInChI=1S/C48H66N8O6S2/c1-9-11-23-39-41-29-35(33-19-15-13-16-20-33)51-55(41)27-25-53(39)43(57)37(49-45(59)61-47(3,4)5)31-63-64-32-38(50-46(60)62-48(6,7)8)44(58)54-26-28-56-42(40(54)24-12-10-2)30-36(52-56)34-21-17-14-18-22-34/h13-22,29-30,37-40H,9-12,23-28,31-32H2,1-8H3,(H,49,59)(H,50,60)/t37-,38-,39?,40?/m0/s1
InChIKeyHRRXVZDTETXFEV-HOBVWGGUSA-N
MW915.24 g/mol
LogP9.43
Rot. Bonds17

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

tert-butyl N-[(2R)-1-(4-butyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-3-[[(2R)-3-(4-butyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]carbamate (PubChem CID 25254211) has the molecular formula C48H66N8O6S2 and a molecular weight of 915.24 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-(4-butyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-3-[[(2R)-3-(4-butyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-(4-butyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-3-[[(2R)-3-(4-butyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]carbamate
PubChem CID25254211
Molecular FormulaC48H66N8O6S2
Molecular Weight915.24 g/mol
Exact Mass914.45
IUPAC Nametert-butyl N-[(2R)-1-(4-butyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-3-[[(2R)-3-(4-butyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]carbamate
SMILESCCCCC1c2cc(-c3ccccc3)nn2CCN1C(=O)[C@H](CSSC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCn2nc(-c3ccccc3)cc2C1CCCC)NC(=O)OC(C)(C)C
InChIInChI=1S/C48H66N8O6S2/c1-9-11-23-39-41-29-35(33-19-15-13-16-20-33)51-55(41)27-25-53(39)43(57)37(49-45(59)61-47(3,4)5)31-63-64-32-38(50-46(60)62-48(6,7)8)44(58)54-26-28-56-42(40(54)24-12-10-2)30-36(52-56)34-21-17-14-18-22-34/h13-22,29-30,37-40H,9-12,23-28,31-32H2,1-8H3,(H,49,59)(H,50,60)/t37-,38-,39?,40?/m0/s1
InChIKeyHRRXVZDTETXFEV-HOBVWGGUSA-N
XLogP9.43
TPSA152.92 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500915.24
LogP ≤ 59.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-(4-butyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-3-[[(2R)-3-(4-butyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-(4-butyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-3-[[(2R)-3-(4-butyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]carbamate (CID 25254211) is tert-butyl N-[(2R)-1-(4-butyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-3-[[(2R)-3-(4-butyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-(4-butyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-3-[[(2R)-3-(4-butyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-(4-butyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-3-[[(2R)-3-(4-butyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]carbamate is CCCCC1c2cc(-c3ccccc3)nn2CCN1C(=O)[C@H](CSSC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCn2nc(-c3ccccc3)cc2C1CCCC)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2R)-1-(4-butyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-3-[[(2R)-3-(4-butyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]carbamate?
The InChIKey is HRRXVZDTETXFEV-HOBVWGGUSA-N. The full InChI is InChI=1S/C48H66N8O6S2/c1-9-11-23-39-41-29-35(33-19-15-13-16-20-33)51-55(41)27-25-53(39)43(57)37(49-45(59)61-47(3,4)5)31-63-64-32-38(50-46(60)62-48(6,7)8)44(58)54-26-28-56-42(40(54)24-12-10-2)30-36(52-56)34-21-17-14-18-22-34/h13-22,29-30,37-40H,9-12,23-28,31-32H2,1-8H3,(H,49,59)(H,50,60)/t37-,38-,39?,40?/m0/s1.
What are the key properties of tert-butyl N-[(2R)-1-(4-butyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-3-[[(2R)-3-(4-butyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2R)-1-(4-butyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-3-[[(2R)-3-(4-butyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]carbamate has a molecular weight of 915.24 g/mol, XLogP of 9.43, 17 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-(4-butyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-3-[[(2R)-3-(4-butyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 25254211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).