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

C40H54N8O2S2 — CID 25254675

IUPAC(2R)-2-amino-3-[[(2R)-2-amino-3-oxo-3-(4-pentyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)propyl]disulfanyl]-1-(4-pentyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)propan-1-one
SMILESCCCCCC1c2cc(-c3ccccc3)nn2CCN1C(=O)[C@@H](N)CSSC[C@H](N)C(=O)N1CCn2nc(-c3ccccc3)cc2C1CCCCC
InChIInChI=1S/C40H54N8O2S2/c1-3-5-9-19-35-37-25-33(29-15-11-7-12-16-29)43-47(37)23-21-45(35)39(49)31(41)27-51-52-28-32(42)40(50)46-22-24-48-38(36(46)20-10-6-4-2)26-34(44-48)30-17-13-8-14-18-30/h7-8,11-18,25-26,31-32,35-36H,3-6,9-10,19-24,27-28,41-42H2,1-2H3/t31-,32-,35?,36?/m0/s1
InChIKeyMYLGDINXJGIUFQ-CRLAGQQASA-N
MW743.06 g/mol
LogP7.08
Rot. Bonds17

About (2R)-2-amino-3-[[(2R)-2-amino-3-oxo-3-(4-pentyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)propyl]disulfanyl]-1-(4-pentyl-2-phenyl-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-pentyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)propyl]disulfanyl]-1-(4-pentyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)propan-1-one (PubChem CID 25254675) has the molecular formula C40H54N8O2S2 and a molecular weight of 743.06 g/mol. Its IUPAC name is (2R)-2-amino-3-[[(2R)-2-amino-3-oxo-3-(4-pentyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)propyl]disulfanyl]-1-(4-pentyl-2-phenyl-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-pentyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)propyl]disulfanyl]-1-(4-pentyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)propan-1-one
PubChem CID25254675
Molecular FormulaC40H54N8O2S2
Molecular Weight743.06 g/mol
Exact Mass742.38
IUPAC Name(2R)-2-amino-3-[[(2R)-2-amino-3-oxo-3-(4-pentyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)propyl]disulfanyl]-1-(4-pentyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)propan-1-one
SMILESCCCCCC1c2cc(-c3ccccc3)nn2CCN1C(=O)[C@@H](N)CSSC[C@H](N)C(=O)N1CCn2nc(-c3ccccc3)cc2C1CCCCC
InChIInChI=1S/C40H54N8O2S2/c1-3-5-9-19-35-37-25-33(29-15-11-7-12-16-29)43-47(37)23-21-45(35)39(49)31(41)27-51-52-28-32(42)40(50)46-22-24-48-38(36(46)20-10-6-4-2)26-34(44-48)30-17-13-8-14-18-30/h7-8,11-18,25-26,31-32,35-36H,3-6,9-10,19-24,27-28,41-42H2,1-2H3/t31-,32-,35?,36?/m0/s1
InChIKeyMYLGDINXJGIUFQ-CRLAGQQASA-N
XLogP7.08
TPSA128.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.06
LogP ≤ 57.08
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-(4-pentyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)propyl]disulfanyl]-1-(4-pentyl-2-phenyl-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-pentyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)propyl]disulfanyl]-1-(4-pentyl-2-phenyl-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-pentyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)propyl]disulfanyl]-1-(4-pentyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)propan-1-one (CID 25254675) is (2R)-2-amino-3-[[(2R)-2-amino-3-oxo-3-(4-pentyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)propyl]disulfanyl]-1-(4-pentyl-2-phenyl-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-pentyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)propyl]disulfanyl]-1-(4-pentyl-2-phenyl-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-pentyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)propyl]disulfanyl]-1-(4-pentyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)propan-1-one is CCCCCC1c2cc(-c3ccccc3)nn2CCN1C(=O)[C@@H](N)CSSC[C@H](N)C(=O)N1CCn2nc(-c3ccccc3)cc2C1CCCCC.
What is the InChIKey of (2R)-2-amino-3-[[(2R)-2-amino-3-oxo-3-(4-pentyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)propyl]disulfanyl]-1-(4-pentyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)propan-1-one?
The InChIKey is MYLGDINXJGIUFQ-CRLAGQQASA-N. The full InChI is InChI=1S/C40H54N8O2S2/c1-3-5-9-19-35-37-25-33(29-15-11-7-12-16-29)43-47(37)23-21-45(35)39(49)31(41)27-51-52-28-32(42)40(50)46-22-24-48-38(36(46)20-10-6-4-2)26-34(44-48)30-17-13-8-14-18-30/h7-8,11-18,25-26,31-32,35-36H,3-6,9-10,19-24,27-28,41-42H2,1-2H3/t31-,32-,35?,36?/m0/s1.
What are the key properties of (2R)-2-amino-3-[[(2R)-2-amino-3-oxo-3-(4-pentyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)propyl]disulfanyl]-1-(4-pentyl-2-phenyl-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-pentyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)propyl]disulfanyl]-1-(4-pentyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)propan-1-one has a molecular weight of 743.06 g/mol, XLogP of 7.08, 17 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-(4-pentyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)propyl]disulfanyl]-1-(4-pentyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)propan-1-one is sourced from PubChem (CID 25254675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).