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

C44H48N10O2S2 — CID 25254363

IUPAC(2R)-2-amino-3-[[(2R)-2-amino-3-oxo-3-[4-(2-phenylethyl)-2-pyridin-2-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propyl]disulfanyl]-1-[4-(2-phenylethyl)-2-pyridin-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(-c3ccccn3)cc2C1CCc1ccccc1)C(=O)N1CCn2nc(-c3ccccn3)cc2C1CCc1ccccc1
InChIInChI=1S/C44H48N10O2S2/c45-33(43(55)51-23-25-53-41(27-37(49-53)35-15-7-9-21-47-35)39(51)19-17-31-11-3-1-4-12-31)29-57-58-30-34(46)44(56)52-24-26-54-42(28-38(50-54)36-16-8-10-22-48-36)40(52)20-18-32-13-5-2-6-14-32/h1-16,21-22,27-28,33-34,39-40H,17-20,23-26,29-30,45-46H2/t33-,34-,39?,40?/m0/s1
InChIKeyTXGYQNFGJJDFCQ-RXPVAQAISA-N
MW813.07 g/mol
LogP5.97
Rot. Bonds15

About (2R)-2-amino-3-[[(2R)-2-amino-3-oxo-3-[4-(2-phenylethyl)-2-pyridin-2-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propyl]disulfanyl]-1-[4-(2-phenylethyl)-2-pyridin-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-pyridin-2-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propyl]disulfanyl]-1-[4-(2-phenylethyl)-2-pyridin-2-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one (PubChem CID 25254363) has the molecular formula C44H48N10O2S2 and a molecular weight of 813.07 g/mol. Its IUPAC name is (2R)-2-amino-3-[[(2R)-2-amino-3-oxo-3-[4-(2-phenylethyl)-2-pyridin-2-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propyl]disulfanyl]-1-[4-(2-phenylethyl)-2-pyridin-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-pyridin-2-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propyl]disulfanyl]-1-[4-(2-phenylethyl)-2-pyridin-2-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one
PubChem CID25254363
Molecular FormulaC44H48N10O2S2
Molecular Weight813.07 g/mol
Exact Mass812.34
IUPAC Name(2R)-2-amino-3-[[(2R)-2-amino-3-oxo-3-[4-(2-phenylethyl)-2-pyridin-2-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propyl]disulfanyl]-1-[4-(2-phenylethyl)-2-pyridin-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(-c3ccccn3)cc2C1CCc1ccccc1)C(=O)N1CCn2nc(-c3ccccn3)cc2C1CCc1ccccc1
InChIInChI=1S/C44H48N10O2S2/c45-33(43(55)51-23-25-53-41(27-37(49-53)35-15-7-9-21-47-35)39(51)19-17-31-11-3-1-4-12-31)29-57-58-30-34(46)44(56)52-24-26-54-42(28-38(50-54)36-16-8-10-22-48-36)40(52)20-18-32-13-5-2-6-14-32/h1-16,21-22,27-28,33-34,39-40H,17-20,23-26,29-30,45-46H2/t33-,34-,39?,40?/m0/s1
InChIKeyTXGYQNFGJJDFCQ-RXPVAQAISA-N
XLogP5.97
TPSA154.08 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500813.07
LogP ≤ 55.97
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-pyridin-2-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propyl]disulfanyl]-1-[4-(2-phenylethyl)-2-pyridin-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-pyridin-2-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propyl]disulfanyl]-1-[4-(2-phenylethyl)-2-pyridin-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-pyridin-2-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propyl]disulfanyl]-1-[4-(2-phenylethyl)-2-pyridin-2-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one (CID 25254363) is (2R)-2-amino-3-[[(2R)-2-amino-3-oxo-3-[4-(2-phenylethyl)-2-pyridin-2-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propyl]disulfanyl]-1-[4-(2-phenylethyl)-2-pyridin-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-pyridin-2-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propyl]disulfanyl]-1-[4-(2-phenylethyl)-2-pyridin-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-pyridin-2-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propyl]disulfanyl]-1-[4-(2-phenylethyl)-2-pyridin-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(-c3ccccn3)cc2C1CCc1ccccc1)C(=O)N1CCn2nc(-c3ccccn3)cc2C1CCc1ccccc1.
What is the InChIKey of (2R)-2-amino-3-[[(2R)-2-amino-3-oxo-3-[4-(2-phenylethyl)-2-pyridin-2-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propyl]disulfanyl]-1-[4-(2-phenylethyl)-2-pyridin-2-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one?
The InChIKey is TXGYQNFGJJDFCQ-RXPVAQAISA-N. The full InChI is InChI=1S/C44H48N10O2S2/c45-33(43(55)51-23-25-53-41(27-37(49-53)35-15-7-9-21-47-35)39(51)19-17-31-11-3-1-4-12-31)29-57-58-30-34(46)44(56)52-24-26-54-42(28-38(50-54)36-16-8-10-22-48-36)40(52)20-18-32-13-5-2-6-14-32/h1-16,21-22,27-28,33-34,39-40H,17-20,23-26,29-30,45-46H2/t33-,34-,39?,40?/m0/s1.
What are the key properties of (2R)-2-amino-3-[[(2R)-2-amino-3-oxo-3-[4-(2-phenylethyl)-2-pyridin-2-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propyl]disulfanyl]-1-[4-(2-phenylethyl)-2-pyridin-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-pyridin-2-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propyl]disulfanyl]-1-[4-(2-phenylethyl)-2-pyridin-2-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one has a molecular weight of 813.07 g/mol, XLogP of 5.97, 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-pyridin-2-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propyl]disulfanyl]-1-[4-(2-phenylethyl)-2-pyridin-2-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one is sourced from PubChem (CID 25254363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).