(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;hydrochloride

C46H51ClN8O2S2 — CID 87473354

IUPAC(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;hydrochloride
SMILESCl.N[C@@H](CSSC[C@H](N)C(=O)N1CCn2nc(-c3ccccc3)cc2C1CCc1ccccc1)C(=O)N1CCn2nc(-c3ccccc3)cc2C1CCc1ccccc1
InChIInChI=1S/C46H50N8O2S2.ClH/c47-37(45(55)51-25-27-53-43(29-39(49-53)35-17-9-3-10-18-35)41(51)23-21-33-13-5-1-6-14-33)31-57-58-32-38(48)46(56)52-26-28-54-44(30-40(50-54)36-19-11-4-12-20-36)42(52)24-22-34-15-7-2-8-16-34;/h1-20,29-30,37-38,41-42H,21-28,31-32,47-48H2;1H/t37-,38-,41?,42?;/m0./s1
InChIKeyPSQFXJIFBLZBSU-UVNMXMNNSA-N
MW847.56 g/mol
LogP7.60
Rot. Bonds15

About (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;hydrochloride

(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;hydrochloride (PubChem CID 87473354) has the molecular formula C46H51ClN8O2S2 and a molecular weight of 847.56 g/mol. Its IUPAC name is (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;hydrochloride.

Molecular Properties

Compound Name(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;hydrochloride
PubChem CID87473354
Molecular FormulaC46H51ClN8O2S2
Molecular Weight847.56 g/mol
Exact Mass846.33
IUPAC Name(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;hydrochloride
SMILESCl.N[C@@H](CSSC[C@H](N)C(=O)N1CCn2nc(-c3ccccc3)cc2C1CCc1ccccc1)C(=O)N1CCn2nc(-c3ccccc3)cc2C1CCc1ccccc1
InChIInChI=1S/C46H50N8O2S2.ClH/c47-37(45(55)51-25-27-53-43(29-39(49-53)35-17-9-3-10-18-35)41(51)23-21-33-13-5-1-6-14-33)31-57-58-32-38(48)46(56)52-26-28-54-44(30-40(50-54)36-19-11-4-12-20-36)42(52)24-22-34-15-7-2-8-16-34;/h1-20,29-30,37-38,41-42H,21-28,31-32,47-48H2;1H/t37-,38-,41?,42?;/m0./s1
InChIKeyPSQFXJIFBLZBSU-UVNMXMNNSA-N
XLogP7.60
TPSA128.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.56
LogP ≤ 57.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-[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;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-[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;hydrochloride?
The IUPAC name of (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;hydrochloride (CID 87473354) is (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;hydrochloride.
What is the SMILES notation for (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;hydrochloride?
The canonical SMILES for (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;hydrochloride is Cl.N[C@@H](CSSC[C@H](N)C(=O)N1CCn2nc(-c3ccccc3)cc2C1CCc1ccccc1)C(=O)N1CCn2nc(-c3ccccc3)cc2C1CCc1ccccc1.
What is the InChIKey of (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;hydrochloride?
The InChIKey is PSQFXJIFBLZBSU-UVNMXMNNSA-N. The full InChI is InChI=1S/C46H50N8O2S2.ClH/c47-37(45(55)51-25-27-53-43(29-39(49-53)35-17-9-3-10-18-35)41(51)23-21-33-13-5-1-6-14-33)31-57-58-32-38(48)46(56)52-26-28-54-44(30-40(50-54)36-19-11-4-12-20-36)42(52)24-22-34-15-7-2-8-16-34;/h1-20,29-30,37-38,41-42H,21-28,31-32,47-48H2;1H/t37-,38-,41?,42?;/m0./s1.
What are the key properties of (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;hydrochloride?
(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;hydrochloride has a molecular weight of 847.56 g/mol, XLogP of 7.60, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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;hydrochloride is sourced from PubChem (CID 87473354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).