tert-butyl N-[(2R)-3-[[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

C52H62N8O6S4 — CID 143816691

About tert-butyl N-[(2R)-3-[[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

tert-butyl N-[(2R)-3-[[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 (PubChem CID 143816691) has the molecular formula C52H62N8O6S4 and a molecular weight of 1023.39 g/mol. Its IUPAC name is tert-butyl N-[(2R)-3-[[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.

Molecular Properties

• Compound Name: tert-butyl N-[(2R)-3-[[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
• PubChem CID: 143816691
• Molecular Formula: C52H62N8O6S4
• Molecular Weight: 1023.39 g/mol
• Exact Mass: 1022.37
• IUPAC Name: tert-butyl N-[(2R)-3-[[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
• SMILES: CC(C)(C)OC(=O)NC(CSSC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCn2nc(-c3cccs3)cc2C1CCc1ccccc1)C(=O)N1CCn2nc(-c3cccs3)cc2C1CCc1ccccc1
• InChI: InChI=1S/C52H62N8O6S4/c1-51(2,3)65-49(63)53-39(47(61)57-25-27-59-43(31-37(55-59)45-19-13-29-67-45)41(57)23-21-35-15-9-7-10-16-35)33-69-70-34-40(54-50(64)66-52(4,5)6)48(62)58-26-28-60-44(32-38(56-60)46-20-14-30-68-46)42(58)24-22-36-17-11-8-12-18-36/h7-20,29-32,39-42H,21-28,33-34H2,1-6H3,(H,53,63)(H,54,64)/t39-,40?,41?,42?/m0/s1
• InChIKey: MYLYHOJSRHNASF-SOELZUDPSA-N
• XLogP: 10.44
• TPSA: 152.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1023.39
LogP ≤ 5	10.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-3-[[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?

The IUPAC name of tert-butyl N-[(2R)-3-[[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 143816691) is tert-butyl N-[(2R)-3-[[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.

What is the SMILES notation for tert-butyl N-[(2R)-3-[[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?

The canonical SMILES for tert-butyl N-[(2R)-3-[[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 is CC(C)(C)OC(=O)NC(CSSC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCn2nc(-c3cccs3)cc2C1CCc1ccccc1)C(=O)N1CCn2nc(-c3cccs3)cc2C1CCc1ccccc1.

What is the InChIKey of tert-butyl N-[(2R)-3-[[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?

The InChIKey is MYLYHOJSRHNASF-SOELZUDPSA-N. The full InChI is InChI=1S/C52H62N8O6S4/c1-51(2,3)65-49(63)53-39(47(61)57-25-27-59-43(31-37(55-59)45-19-13-29-67-45)41(57)23-21-35-15-9-7-10-16-35)33-69-70-34-40(54-50(64)66-52(4,5)6)48(62)58-26-28-60-44(32-38(56-60)46-20-14-30-68-46)42(58)24-22-36-17-11-8-12-18-36/h7-20,29-32,39-42H,21-28,33-34H2,1-6H3,(H,53,63)(H,54,64)/t39-,40?,41?,42?/m0/s1.

What are the key properties of tert-butyl N-[(2R)-3-[[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?

tert-butyl N-[(2R)-3-[[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 has a molecular weight of 1023.39 g/mol, XLogP of 10.44, 17 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R)-3-[[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 is sourced from PubChem (CID 143816691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).