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

C45H52N10O2S2 — CID 163674113

IUPAC2-amino-3-[[(2R)-2-amino-3-oxo-3-[4-(2-phenylethyl)-2-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propyl]disulfanyl]-1-[4-[2-(6-methylcyclohexa-2,4-dien-1-yl)ethyl]-2-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one
SMILESCC1C=CC=CC1CCC1c2cc(-c3ccncc3)nn2CCN1C(=O)C(N)CSSC[C@H](N)C(=O)N1CCn2nc(-c3ccncc3)cc2C1CCc1ccccc1
InChIInChI=1S/C45H52N10O2S2/c1-31-7-5-6-10-33(31)12-14-41-43-28-39(35-17-21-49-22-18-35)51-55(43)26-24-53(41)45(57)37(47)30-59-58-29-36(46)44(56)52-23-25-54-42(27-38(50-54)34-15-19-48-20-16-34)40(52)13-11-32-8-3-2-4-9-32/h2-10,15-22,27-28,31,33,36-37,40-41H,11-14,23-26,29-30,46-47H2,1H3/t31?,33?,36-,37?,40?,41?/m0/s1
InChIKeyJFDGWVAKLUXFCC-GJSQGFDESA-N
MW829.11 g/mol
LogP6.50
Rot. Bonds15

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

2-amino-3-[[(2R)-2-amino-3-oxo-3-[4-(2-phenylethyl)-2-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propyl]disulfanyl]-1-[4-[2-(6-methylcyclohexa-2,4-dien-1-yl)ethyl]-2-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one (PubChem CID 163674113) has the molecular formula C45H52N10O2S2 and a molecular weight of 829.11 g/mol. Its IUPAC name is 2-amino-3-[[(2R)-2-amino-3-oxo-3-[4-(2-phenylethyl)-2-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propyl]disulfanyl]-1-[4-[2-(6-methylcyclohexa-2,4-dien-1-yl)ethyl]-2-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one.

Molecular Properties

Compound Name2-amino-3-[[(2R)-2-amino-3-oxo-3-[4-(2-phenylethyl)-2-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propyl]disulfanyl]-1-[4-[2-(6-methylcyclohexa-2,4-dien-1-yl)ethyl]-2-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one
PubChem CID163674113
Molecular FormulaC45H52N10O2S2
Molecular Weight829.11 g/mol
Exact Mass828.37
IUPAC Name2-amino-3-[[(2R)-2-amino-3-oxo-3-[4-(2-phenylethyl)-2-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propyl]disulfanyl]-1-[4-[2-(6-methylcyclohexa-2,4-dien-1-yl)ethyl]-2-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one
SMILESCC1C=CC=CC1CCC1c2cc(-c3ccncc3)nn2CCN1C(=O)C(N)CSSC[C@H](N)C(=O)N1CCn2nc(-c3ccncc3)cc2C1CCc1ccccc1
InChIInChI=1S/C45H52N10O2S2/c1-31-7-5-6-10-33(31)12-14-41-43-28-39(35-17-21-49-22-18-35)51-55(43)26-24-53(41)45(57)37(47)30-59-58-29-36(46)44(56)52-23-25-54-42(27-38(50-54)34-15-19-48-20-16-34)40(52)13-11-32-8-3-2-4-9-32/h2-10,15-22,27-28,31,33,36-37,40-41H,11-14,23-26,29-30,46-47H2,1H3/t31?,33?,36-,37?,40?,41?/m0/s1
InChIKeyJFDGWVAKLUXFCC-GJSQGFDESA-N
XLogP6.50
TPSA154.08 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500829.11
LogP ≤ 56.50
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 2-amino-3-[[(2R)-2-amino-3-oxo-3-[4-(2-phenylethyl)-2-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propyl]disulfanyl]-1-[4-[2-(6-methylcyclohexa-2,4-dien-1-yl)ethyl]-2-pyridin-4-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 2-amino-3-[[(2R)-2-amino-3-oxo-3-[4-(2-phenylethyl)-2-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propyl]disulfanyl]-1-[4-[2-(6-methylcyclohexa-2,4-dien-1-yl)ethyl]-2-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one?
The IUPAC name of 2-amino-3-[[(2R)-2-amino-3-oxo-3-[4-(2-phenylethyl)-2-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propyl]disulfanyl]-1-[4-[2-(6-methylcyclohexa-2,4-dien-1-yl)ethyl]-2-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one (CID 163674113) is 2-amino-3-[[(2R)-2-amino-3-oxo-3-[4-(2-phenylethyl)-2-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propyl]disulfanyl]-1-[4-[2-(6-methylcyclohexa-2,4-dien-1-yl)ethyl]-2-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one.
What is the SMILES notation for 2-amino-3-[[(2R)-2-amino-3-oxo-3-[4-(2-phenylethyl)-2-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propyl]disulfanyl]-1-[4-[2-(6-methylcyclohexa-2,4-dien-1-yl)ethyl]-2-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one?
The canonical SMILES for 2-amino-3-[[(2R)-2-amino-3-oxo-3-[4-(2-phenylethyl)-2-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propyl]disulfanyl]-1-[4-[2-(6-methylcyclohexa-2,4-dien-1-yl)ethyl]-2-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one is CC1C=CC=CC1CCC1c2cc(-c3ccncc3)nn2CCN1C(=O)C(N)CSSC[C@H](N)C(=O)N1CCn2nc(-c3ccncc3)cc2C1CCc1ccccc1.
What is the InChIKey of 2-amino-3-[[(2R)-2-amino-3-oxo-3-[4-(2-phenylethyl)-2-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propyl]disulfanyl]-1-[4-[2-(6-methylcyclohexa-2,4-dien-1-yl)ethyl]-2-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one?
The InChIKey is JFDGWVAKLUXFCC-GJSQGFDESA-N. The full InChI is InChI=1S/C45H52N10O2S2/c1-31-7-5-6-10-33(31)12-14-41-43-28-39(35-17-21-49-22-18-35)51-55(43)26-24-53(41)45(57)37(47)30-59-58-29-36(46)44(56)52-23-25-54-42(27-38(50-54)34-15-19-48-20-16-34)40(52)13-11-32-8-3-2-4-9-32/h2-10,15-22,27-28,31,33,36-37,40-41H,11-14,23-26,29-30,46-47H2,1H3/t31?,33?,36-,37?,40?,41?/m0/s1.
What are the key properties of 2-amino-3-[[(2R)-2-amino-3-oxo-3-[4-(2-phenylethyl)-2-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propyl]disulfanyl]-1-[4-[2-(6-methylcyclohexa-2,4-dien-1-yl)ethyl]-2-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one?
2-amino-3-[[(2R)-2-amino-3-oxo-3-[4-(2-phenylethyl)-2-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propyl]disulfanyl]-1-[4-[2-(6-methylcyclohexa-2,4-dien-1-yl)ethyl]-2-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one has a molecular weight of 829.11 g/mol, XLogP of 6.50, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[[(2R)-2-amino-3-oxo-3-[4-(2-phenylethyl)-2-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propyl]disulfanyl]-1-[4-[2-(6-methylcyclohexa-2,4-dien-1-yl)ethyl]-2-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one is sourced from PubChem (CID 163674113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).