(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

C42H46N8O2S4 — CID 25254516

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
SMILESN[C@@H](CSSC[C@H](N)C(=O)N1CCn2nc(-c3cccs3)cc2C1CCc1ccccc1)C(=O)N1CCn2nc(-c3cccs3)cc2C1CCc1ccccc1
InChIInChI=1S/C42H46N8O2S4/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/t31-,32-,35?,36?/m0/s1
InChIKeyBVFGXOORDYBIGN-CRLAGQQASA-N
MW823.15 g/mol
LogP7.30
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

(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 (PubChem CID 25254516) has the molecular formula C42H46N8O2S4 and a molecular weight of 823.15 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.

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
PubChem CID25254516
Molecular FormulaC42H46N8O2S4
Molecular Weight823.15 g/mol
Exact Mass822.26
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
SMILESN[C@@H](CSSC[C@H](N)C(=O)N1CCn2nc(-c3cccs3)cc2C1CCc1ccccc1)C(=O)N1CCn2nc(-c3cccs3)cc2C1CCc1ccccc1
InChIInChI=1S/C42H46N8O2S4/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/t31-,32-,35?,36?/m0/s1
InChIKeyBVFGXOORDYBIGN-CRLAGQQASA-N
XLogP7.30
TPSA128.30 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500823.15
LogP ≤ 57.30
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 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?
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 (CID 25254516) 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.
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?
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 is 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?
The InChIKey is BVFGXOORDYBIGN-CRLAGQQASA-N. The full InChI is InChI=1S/C42H46N8O2S4/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/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?
(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 has a molecular weight of 823.15 g/mol, XLogP of 7.30, 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 is sourced from PubChem (CID 25254516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).