tert-butyl-[(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]disulfanyl]-1-oxopropan-2-yl]carbamic acid

C54H74N8O6S2 — CID 86645003

IUPACtert-butyl-[(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]disulfanyl]-1-oxopropan-2-yl]carbamic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CSSC[C@@H](C(=O)N1CCn2nc(-c3ccccc3)cc2C1CC1CCCCC1)N(C(=O)O)C(C)(C)C)C(=O)N1CCn2nc(-c3ccccc3)cc2C1CC1CCCCC1
InChIInChI=1S/C54H74N8O6S2/c1-53(2,3)62(52(66)67)48(50(64)59-28-30-61-47(45(59)32-38-21-13-8-14-22-38)34-42(57-61)40-25-17-10-18-26-40)36-70-69-35-43(55-51(65)68-54(4,5)6)49(63)58-27-29-60-46(44(58)31-37-19-11-7-12-20-37)33-41(56-60)39-23-15-9-16-24-39/h9-10,15-18,23-26,33-34,37-38,43-45,48H,7-8,11-14,19-22,27-32,35-36H2,1-6H3,(H,55,65)(H,66,67)/t43-,44?,45?,48-/m0/s1
InChIKeyDBEMVZKWGSDBRY-FMNRAUFVSA-N
MW995.37 g/mol
LogP11.24
Rot. Bonds15

About tert-butyl-[(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]disulfanyl]-1-oxopropan-2-yl]carbamic acid

tert-butyl-[(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]disulfanyl]-1-oxopropan-2-yl]carbamic acid (PubChem CID 86645003) has the molecular formula C54H74N8O6S2 and a molecular weight of 995.37 g/mol. Its IUPAC name is tert-butyl-[(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]disulfanyl]-1-oxopropan-2-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(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]disulfanyl]-1-oxopropan-2-yl]carbamic acid
PubChem CID86645003
Molecular FormulaC54H74N8O6S2
Molecular Weight995.37 g/mol
Exact Mass994.52
IUPAC Nametert-butyl-[(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]disulfanyl]-1-oxopropan-2-yl]carbamic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CSSC[C@@H](C(=O)N1CCn2nc(-c3ccccc3)cc2C1CC1CCCCC1)N(C(=O)O)C(C)(C)C)C(=O)N1CCn2nc(-c3ccccc3)cc2C1CC1CCCCC1
InChIInChI=1S/C54H74N8O6S2/c1-53(2,3)62(52(66)67)48(50(64)59-28-30-61-47(45(59)32-38-21-13-8-14-22-38)34-42(57-61)40-25-17-10-18-26-40)36-70-69-35-43(55-51(65)68-54(4,5)6)49(63)58-27-29-60-46(44(58)31-37-19-11-7-12-20-37)33-41(56-60)39-23-15-9-16-24-39/h9-10,15-18,23-26,33-34,37-38,43-45,48H,7-8,11-14,19-22,27-32,35-36H2,1-6H3,(H,55,65)(H,66,67)/t43-,44?,45?,48-/m0/s1
InChIKeyDBEMVZKWGSDBRY-FMNRAUFVSA-N
XLogP11.24
TPSA155.13 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500995.37
LogP ≤ 511.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze tert-butyl-[(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]disulfanyl]-1-oxopropan-2-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(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]disulfanyl]-1-oxopropan-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[(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]disulfanyl]-1-oxopropan-2-yl]carbamic acid (CID 86645003) is tert-butyl-[(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]disulfanyl]-1-oxopropan-2-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(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]disulfanyl]-1-oxopropan-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(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]disulfanyl]-1-oxopropan-2-yl]carbamic acid is CC(C)(C)OC(=O)N[C@@H](CSSC[C@@H](C(=O)N1CCn2nc(-c3ccccc3)cc2C1CC1CCCCC1)N(C(=O)O)C(C)(C)C)C(=O)N1CCn2nc(-c3ccccc3)cc2C1CC1CCCCC1.
What is the InChIKey of tert-butyl-[(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]disulfanyl]-1-oxopropan-2-yl]carbamic acid?
The InChIKey is DBEMVZKWGSDBRY-FMNRAUFVSA-N. The full InChI is InChI=1S/C54H74N8O6S2/c1-53(2,3)62(52(66)67)48(50(64)59-28-30-61-47(45(59)32-38-21-13-8-14-22-38)34-42(57-61)40-25-17-10-18-26-40)36-70-69-35-43(55-51(65)68-54(4,5)6)49(63)58-27-29-60-46(44(58)31-37-19-11-7-12-20-37)33-41(56-60)39-23-15-9-16-24-39/h9-10,15-18,23-26,33-34,37-38,43-45,48H,7-8,11-14,19-22,27-32,35-36H2,1-6H3,(H,55,65)(H,66,67)/t43-,44?,45?,48-/m0/s1.
What are the key properties of tert-butyl-[(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]disulfanyl]-1-oxopropan-2-yl]carbamic acid?
tert-butyl-[(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]disulfanyl]-1-oxopropan-2-yl]carbamic acid has a molecular weight of 995.37 g/mol, XLogP of 11.24, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(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]disulfanyl]-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 86645003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).