(2R)-2-amino-3-[[(2R)-2-amino-3-oxo-3-[4-(2-phenylethyl)-2-thiophen-2-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propyl]disulfanyl]-1-[4-(2-phenylethyl)-2-thiophen-2-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one;hydrochloride

C42H47ClN8O2S4 — CID 87472209

IUPAC(2R)-2-amino-3-[[(2R)-2-amino-3-oxo-3-[4-(2-phenylethyl)-2-thiophen-2-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propyl]disulfanyl]-1-[4-(2-phenylethyl)-2-thiophen-2-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one;hydrochloride
SMILESCl.N[C@@H](CSSC[C@H](N)C(=O)N1CCn2nc(-c3cccs3)cc2C1CCc1ccccc1)C(=O)N1CCn2nc(-c3cccs3)cc2C1CCc1ccccc1
InChIInChI=1S/C42H46N8O2S4.ClH/c43-31(41(51)47-19-21-49-37(25-33(45-49)39-13-7-23-53-39)35(47)17-15-29-9-3-1-4-10-29)27-55-56-28-32(44)42(52)48-20-22-50-38(26-34(46-50)40-14-8-24-54-40)36(48)18-16-30-11-5-2-6-12-30;/h1-14,23-26,31-32,35-36H,15-22,27-28,43-44H2;1H/t31-,32-,35?,36?;/m0./s1
InChIKeyVRNFWOCMADKXJT-NPHCUBDZSA-N
MW859.61 g/mol
LogP7.73
Rot. Bonds15

About (2R)-2-amino-3-[[(2R)-2-amino-3-oxo-3-[4-(2-phenylethyl)-2-thiophen-2-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propyl]disulfanyl]-1-[4-(2-phenylethyl)-2-thiophen-2-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one;hydrochloride

(2R)-2-amino-3-[[(2R)-2-amino-3-oxo-3-[4-(2-phenylethyl)-2-thiophen-2-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propyl]disulfanyl]-1-[4-(2-phenylethyl)-2-thiophen-2-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one;hydrochloride (PubChem CID 87472209) has the molecular formula C42H47ClN8O2S4 and a molecular weight of 859.61 g/mol. Its IUPAC name is (2R)-2-amino-3-[[(2R)-2-amino-3-oxo-3-[4-(2-phenylethyl)-2-thiophen-2-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propyl]disulfanyl]-1-[4-(2-phenylethyl)-2-thiophen-2-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one;hydrochloride.

Molecular Properties

Compound Name(2R)-2-amino-3-[[(2R)-2-amino-3-oxo-3-[4-(2-phenylethyl)-2-thiophen-2-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propyl]disulfanyl]-1-[4-(2-phenylethyl)-2-thiophen-2-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one;hydrochloride
PubChem CID87472209
Molecular FormulaC42H47ClN8O2S4
Molecular Weight859.61 g/mol
Exact Mass858.24
IUPAC Name(2R)-2-amino-3-[[(2R)-2-amino-3-oxo-3-[4-(2-phenylethyl)-2-thiophen-2-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propyl]disulfanyl]-1-[4-(2-phenylethyl)-2-thiophen-2-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one;hydrochloride
SMILESCl.N[C@@H](CSSC[C@H](N)C(=O)N1CCn2nc(-c3cccs3)cc2C1CCc1ccccc1)C(=O)N1CCn2nc(-c3cccs3)cc2C1CCc1ccccc1
InChIInChI=1S/C42H46N8O2S4.ClH/c43-31(41(51)47-19-21-49-37(25-33(45-49)39-13-7-23-53-39)35(47)17-15-29-9-3-1-4-10-29)27-55-56-28-32(44)42(52)48-20-22-50-38(26-34(46-50)40-14-8-24-54-40)36(48)18-16-30-11-5-2-6-12-30;/h1-14,23-26,31-32,35-36H,15-22,27-28,43-44H2;1H/t31-,32-,35?,36?;/m0./s1
InChIKeyVRNFWOCMADKXJT-NPHCUBDZSA-N
XLogP7.73
TPSA128.30 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500859.61
LogP ≤ 57.73
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 (2R)-2-amino-3-[[(2R)-2-amino-3-oxo-3-[4-(2-phenylethyl)-2-thiophen-2-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propyl]disulfanyl]-1-[4-(2-phenylethyl)-2-thiophen-2-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[[(2R)-2-amino-3-oxo-3-[4-(2-phenylethyl)-2-thiophen-2-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propyl]disulfanyl]-1-[4-(2-phenylethyl)-2-thiophen-2-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one;hydrochloride?
The IUPAC name of (2R)-2-amino-3-[[(2R)-2-amino-3-oxo-3-[4-(2-phenylethyl)-2-thiophen-2-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propyl]disulfanyl]-1-[4-(2-phenylethyl)-2-thiophen-2-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one;hydrochloride (CID 87472209) is (2R)-2-amino-3-[[(2R)-2-amino-3-oxo-3-[4-(2-phenylethyl)-2-thiophen-2-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propyl]disulfanyl]-1-[4-(2-phenylethyl)-2-thiophen-2-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one;hydrochloride.
What is the SMILES notation for (2R)-2-amino-3-[[(2R)-2-amino-3-oxo-3-[4-(2-phenylethyl)-2-thiophen-2-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propyl]disulfanyl]-1-[4-(2-phenylethyl)-2-thiophen-2-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one;hydrochloride?
The canonical SMILES for (2R)-2-amino-3-[[(2R)-2-amino-3-oxo-3-[4-(2-phenylethyl)-2-thiophen-2-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propyl]disulfanyl]-1-[4-(2-phenylethyl)-2-thiophen-2-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one;hydrochloride is Cl.N[C@@H](CSSC[C@H](N)C(=O)N1CCn2nc(-c3cccs3)cc2C1CCc1ccccc1)C(=O)N1CCn2nc(-c3cccs3)cc2C1CCc1ccccc1.
What is the InChIKey of (2R)-2-amino-3-[[(2R)-2-amino-3-oxo-3-[4-(2-phenylethyl)-2-thiophen-2-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propyl]disulfanyl]-1-[4-(2-phenylethyl)-2-thiophen-2-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one;hydrochloride?
The InChIKey is VRNFWOCMADKXJT-NPHCUBDZSA-N. The full InChI is InChI=1S/C42H46N8O2S4.ClH/c43-31(41(51)47-19-21-49-37(25-33(45-49)39-13-7-23-53-39)35(47)17-15-29-9-3-1-4-10-29)27-55-56-28-32(44)42(52)48-20-22-50-38(26-34(46-50)40-14-8-24-54-40)36(48)18-16-30-11-5-2-6-12-30;/h1-14,23-26,31-32,35-36H,15-22,27-28,43-44H2;1H/t31-,32-,35?,36?;/m0./s1.
What are the key properties of (2R)-2-amino-3-[[(2R)-2-amino-3-oxo-3-[4-(2-phenylethyl)-2-thiophen-2-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propyl]disulfanyl]-1-[4-(2-phenylethyl)-2-thiophen-2-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one;hydrochloride?
(2R)-2-amino-3-[[(2R)-2-amino-3-oxo-3-[4-(2-phenylethyl)-2-thiophen-2-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propyl]disulfanyl]-1-[4-(2-phenylethyl)-2-thiophen-2-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one;hydrochloride has a molecular weight of 859.61 g/mol, XLogP of 7.73, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[[(2R)-2-amino-3-oxo-3-[4-(2-phenylethyl)-2-thiophen-2-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propyl]disulfanyl]-1-[4-(2-phenylethyl)-2-thiophen-2-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one;hydrochloride is sourced from PubChem (CID 87472209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).