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

C56H66N8O6S2 — CID 25253586

IUPACtert-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
SMILESCC(C)(C)OC(=O)N[C@@H](CSSC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCn2nc(-c3ccccc3)cc2C1CCc1ccccc1)C(=O)N1CCn2nc(-c3ccccc3)cc2C1CCc1ccccc1
InChIInChI=1S/C56H66N8O6S2/c1-55(2,3)69-53(67)57-45(51(65)61-31-33-63-49(35-43(59-63)41-23-15-9-16-24-41)47(61)29-27-39-19-11-7-12-20-39)37-71-72-38-46(58-54(68)70-56(4,5)6)52(66)62-32-34-64-50(36-44(60-64)42-25-17-10-18-26-42)48(62)30-28-40-21-13-8-14-22-40/h7-26,35-36,45-48H,27-34,37-38H2,1-6H3,(H,57,67)(H,58,68)/t45-,46-,47?,48?/m0/s1
InChIKeyYGFIDYNSOPHQKK-QCSGVJIWSA-N
MW1011.33 g/mol
LogP10.31
Rot. Bonds17

About 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

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 (PubChem CID 25253586) has the molecular formula C56H66N8O6S2 and a molecular weight of 1011.33 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID25253586
Molecular FormulaC56H66N8O6S2
Molecular Weight1011.33 g/mol
Exact Mass1010.45
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N[C@@H](CSSC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCn2nc(-c3ccccc3)cc2C1CCc1ccccc1)C(=O)N1CCn2nc(-c3ccccc3)cc2C1CCc1ccccc1
InChIInChI=1S/C56H66N8O6S2/c1-55(2,3)69-53(67)57-45(51(65)61-31-33-63-49(35-43(59-63)41-23-15-9-16-24-41)47(61)29-27-39-19-11-7-12-20-39)37-71-72-38-46(58-54(68)70-56(4,5)6)52(66)62-32-34-64-50(36-44(60-64)42-25-17-10-18-26-42)48(62)30-28-40-21-13-8-14-22-40/h7-26,35-36,45-48H,27-34,37-38H2,1-6H3,(H,57,67)(H,58,68)/t45-,46-,47?,48?/m0/s1
InChIKeyYGFIDYNSOPHQKK-QCSGVJIWSA-N
XLogP10.31
TPSA152.92 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001011.33
LogP ≤ 510.31
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)-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 with MolForge

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Related Compounds

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-[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
(2R)-2-amino-3-[[(2R)-2-amino-3-(4-butyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-3-oxopropyl]disulfanyl]-1-(4-butyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)propan-1-one
CID 25254676
(2R)-2-amino-3-[[(2R)-2-amino-3-[2-(2,4-dichlorophenyl)-4-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-oxopropyl]disulfanyl]-1-[2-(2,4-dichlorophenyl)-4-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one
CID 25254832

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N[C@@H](CSSC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCn2nc(-c3ccccc3)cc2C1CCc1ccccc1)C(=O)N1CCn2nc(-c3ccccc3)cc2C1CCc1ccccc1.
What is the InChIKey of 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?
The InChIKey is YGFIDYNSOPHQKK-QCSGVJIWSA-N. The full InChI is InChI=1S/C56H66N8O6S2/c1-55(2,3)69-53(67)57-45(51(65)61-31-33-63-49(35-43(59-63)41-23-15-9-16-24-41)47(61)29-27-39-19-11-7-12-20-39)37-71-72-38-46(58-54(68)70-56(4,5)6)52(66)62-32-34-64-50(36-44(60-64)42-25-17-10-18-26-42)48(62)30-28-40-21-13-8-14-22-40/h7-26,35-36,45-48H,27-34,37-38H2,1-6H3,(H,57,67)(H,58,68)/t45-,46-,47?,48?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 1011.33 g/mol, XLogP of 10.31, 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)-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 is sourced from PubChem (CID 25253586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).