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

C54H74N8O6S2 — CID 25254995

IUPACtert-butyl N-[(2R)-1-[(4R)-4-(cyclohexylmethyl)-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-[[(2R)-3-[(4R)-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]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CSSC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCn2nc(-c3ccccc3)cc2[C@H]1CC1CCCCC1)C(=O)N1CCn2nc(-c3ccccc3)cc2[C@H]1CC1CCCCC1
InChIInChI=1S/C54H74N8O6S2/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
InChIKeyDNRDYQZCPQBMLV-LZCGGXSTSA-N
MW995.37 g/mol
LogP10.99
Rot. Bonds15

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

tert-butyl N-[(2R)-1-[(4R)-4-(cyclohexylmethyl)-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-[[(2R)-3-[(4R)-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]carbamate (PubChem CID 25254995) has the molecular formula C54H74N8O6S2 and a molecular weight of 995.37 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[(4R)-4-(cyclohexylmethyl)-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-[[(2R)-3-[(4R)-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]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-[(4R)-4-(cyclohexylmethyl)-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-[[(2R)-3-[(4R)-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]carbamate
PubChem CID25254995
Molecular FormulaC54H74N8O6S2
Molecular Weight995.37 g/mol
Exact Mass994.52
IUPAC Nametert-butyl N-[(2R)-1-[(4R)-4-(cyclohexylmethyl)-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-[[(2R)-3-[(4R)-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]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CSSC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCn2nc(-c3ccccc3)cc2[C@H]1CC1CCCCC1)C(=O)N1CCn2nc(-c3ccccc3)cc2[C@H]1CC1CCCCC1
InChIInChI=1S/C54H74N8O6S2/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
InChIKeyDNRDYQZCPQBMLV-LZCGGXSTSA-N
XLogP10.99
TPSA152.92 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500995.37
LogP ≤ 510.99
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'}

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

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Related Compounds

(2R)-2-amino-3-[[(2R)-2-amino-3-[4-(cyclohexylmethyl)-2-phenyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-oxopropyl]disulfanyl]-1-[4-(cyclohexylmethyl)-2-phenyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one
CID 25252677
tert-butyl {(1R)-1-[({(2R)-2-[(tert-butoxycarbonyl)amino]-3-[(4RS)-4-(cyclohexylmethyl)-2-phenyl-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]-3-oxopropyl}diselanyl)methyl]-2-[(4RS)-4-(cyclohexylmethyl)-2-phenyl-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]-2-oxoethyl}carbamate
CID 25252678
(2R)-2-amino-3-[[(2R)-2-amino-3-[4-(cyclohexylmethyl)-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-oxopropyl]diselanyl]-1-[4-(cyclohexylmethyl)-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one
CID 25252679
tert-butyl{(1R)-1-[({(2R)-2-[(tert-butoxycarbonyl)amino]-3-[(4RS)-4-(cyclohexylmethyl)-2-phenyl-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]-3-oxopropyl}dithio)methyl]-2-[(4RS)-4-(cyclohexylmethyl)-2-phenyl-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]-2-oxoethyl}carbamate
CID 25253585
tert-butyl N-[(2R)-3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[2-phenyl-4-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propyl]disulfanyl]-1-oxo-1-[2-phenyl-4-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-2-yl]carbamate
CID 25253586
tert-butyl N-[(2R)-3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[4-(2-phenylethyl)-2-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propyl]disulfanyl]-1-oxo-1-[4-(2-phenylethyl)-2-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-2-yl]carbamate
CID 25253742
tert-butyl N-[(2R)-3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[4-(2-phenylethyl)-2-pyridin-3-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propyl]disulfanyl]-1-oxo-1-[4-(2-phenylethyl)-2-pyridin-3-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-2-yl]carbamate
CID 25253743
tert-butyl N-[(2R)-3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[4-(2-phenylethyl)-2-thiophen-2-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propyl]disulfanyl]-1-oxo-1-[4-(2-phenylethyl)-2-thiophen-2-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-2-yl]carbamate
CID 25254055
tert-butyl N-[(2R)-3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-(4-pentyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)propyl]disulfanyl]-1-oxo-1-(4-pentyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)propan-2-yl]carbamate
CID 25254057
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
(2R)-2-amino-3-[[(2R)-2-amino-3-oxo-3-[2-phenyl-4-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propyl]disulfanyl]-1-[2-phenyl-4-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one
CID 25254361
(2R)-2-amino-3-[[(2R)-2-amino-3-oxo-3-(4-pentyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)propyl]disulfanyl]-1-(4-pentyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)propan-1-one
CID 25254675

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[(4R)-4-(cyclohexylmethyl)-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-[[(2R)-3-[(4R)-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]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-[(4R)-4-(cyclohexylmethyl)-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-[[(2R)-3-[(4R)-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]carbamate (CID 25254995) is tert-butyl N-[(2R)-1-[(4R)-4-(cyclohexylmethyl)-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-[[(2R)-3-[(4R)-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]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-[(4R)-4-(cyclohexylmethyl)-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-[[(2R)-3-[(4R)-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]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-[(4R)-4-(cyclohexylmethyl)-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-[[(2R)-3-[(4R)-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]carbamate is CC(C)(C)OC(=O)N[C@@H](CSSC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCn2nc(-c3ccccc3)cc2[C@H]1CC1CCCCC1)C(=O)N1CCn2nc(-c3ccccc3)cc2[C@H]1CC1CCCCC1.
What is the InChIKey of tert-butyl N-[(2R)-1-[(4R)-4-(cyclohexylmethyl)-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-[[(2R)-3-[(4R)-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]carbamate?
The InChIKey is DNRDYQZCPQBMLV-LZCGGXSTSA-N. The full InChI is InChI=1S/C54H74N8O6S2/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-[(4R)-4-(cyclohexylmethyl)-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-[[(2R)-3-[(4R)-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]carbamate?
tert-butyl N-[(2R)-1-[(4R)-4-(cyclohexylmethyl)-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-[[(2R)-3-[(4R)-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]carbamate has a molecular weight of 995.37 g/mol, XLogP of 10.99, 15 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-[(4R)-4-(cyclohexylmethyl)-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-[[(2R)-3-[(4R)-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]carbamate is sourced from PubChem (CID 25254995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).