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

C46H46Cl4N8O2S2 — CID 25254832

IUPAC(2R)-2-amino-3-[[(2R)-2-amino-3-[2-(2,4-dichlorophenyl)-4-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-oxopropyl]disulfanyl]-1-[2-(2,4-dichlorophenyl)-4-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one
SMILESN[C@@H](CSSC[C@H](N)C(=O)N1CCn2nc(-c3ccc(Cl)cc3Cl)cc2C1CCc1ccccc1)C(=O)N1CCn2nc(-c3ccc(Cl)cc3Cl)cc2C1CCc1ccccc1
InChIInChI=1S/C46H46Cl4N8O2S2/c47-31-13-15-33(35(49)23-31)39-25-43-41(17-11-29-7-3-1-4-8-29)55(19-21-57(43)53-39)45(59)37(51)27-61-62-28-38(52)46(60)56-20-22-58-44(42(56)18-12-30-9-5-2-6-10-30)26-40(54-58)34-16-14-32(48)24-36(34)50/h1-10,13-16,23-26,37-38,41-42H,11-12,17-22,27-28,51-52H2/t37-,38-,41?,42?/m0/s1
InChIKeyCKZUGGZTOAGLOG-KWQLQAPSSA-N
MW948.87 g/mol
LogP9.80
Rot. Bonds15

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

(2R)-2-amino-3-[[(2R)-2-amino-3-[2-(2,4-dichlorophenyl)-4-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-oxopropyl]disulfanyl]-1-[2-(2,4-dichlorophenyl)-4-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one (PubChem CID 25254832) has the molecular formula C46H46Cl4N8O2S2 and a molecular weight of 948.87 g/mol. Its IUPAC name is (2R)-2-amino-3-[[(2R)-2-amino-3-[2-(2,4-dichlorophenyl)-4-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-oxopropyl]disulfanyl]-1-[2-(2,4-dichlorophenyl)-4-(2-phenylethyl)-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-[2-(2,4-dichlorophenyl)-4-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-oxopropyl]disulfanyl]-1-[2-(2,4-dichlorophenyl)-4-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one
PubChem CID25254832
Molecular FormulaC46H46Cl4N8O2S2
Molecular Weight948.87 g/mol
Exact Mass946.19
IUPAC Name(2R)-2-amino-3-[[(2R)-2-amino-3-[2-(2,4-dichlorophenyl)-4-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-oxopropyl]disulfanyl]-1-[2-(2,4-dichlorophenyl)-4-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one
SMILESN[C@@H](CSSC[C@H](N)C(=O)N1CCn2nc(-c3ccc(Cl)cc3Cl)cc2C1CCc1ccccc1)C(=O)N1CCn2nc(-c3ccc(Cl)cc3Cl)cc2C1CCc1ccccc1
InChIInChI=1S/C46H46Cl4N8O2S2/c47-31-13-15-33(35(49)23-31)39-25-43-41(17-11-29-7-3-1-4-8-29)55(19-21-57(43)53-39)45(59)37(51)27-61-62-28-38(52)46(60)56-20-22-58-44(42(56)18-12-30-9-5-2-6-10-30)26-40(54-58)34-16-14-32(48)24-36(34)50/h1-10,13-16,23-26,37-38,41-42H,11-12,17-22,27-28,51-52H2/t37-,38-,41?,42?/m0/s1
InChIKeyCKZUGGZTOAGLOG-KWQLQAPSSA-N
XLogP9.80
TPSA128.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500948.87
LogP ≤ 59.80
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-[2-(2,4-dichlorophenyl)-4-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-oxopropyl]disulfanyl]-1-[2-(2,4-dichlorophenyl)-4-(2-phenylethyl)-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-[2-(2,4-dichlorophenyl)-4-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-oxopropyl]disulfanyl]-1-[2-(2,4-dichlorophenyl)-4-(2-phenylethyl)-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-[2-(2,4-dichlorophenyl)-4-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-oxopropyl]disulfanyl]-1-[2-(2,4-dichlorophenyl)-4-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one (CID 25254832) is (2R)-2-amino-3-[[(2R)-2-amino-3-[2-(2,4-dichlorophenyl)-4-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-oxopropyl]disulfanyl]-1-[2-(2,4-dichlorophenyl)-4-(2-phenylethyl)-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-[2-(2,4-dichlorophenyl)-4-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-oxopropyl]disulfanyl]-1-[2-(2,4-dichlorophenyl)-4-(2-phenylethyl)-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-[2-(2,4-dichlorophenyl)-4-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-oxopropyl]disulfanyl]-1-[2-(2,4-dichlorophenyl)-4-(2-phenylethyl)-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(-c3ccc(Cl)cc3Cl)cc2C1CCc1ccccc1)C(=O)N1CCn2nc(-c3ccc(Cl)cc3Cl)cc2C1CCc1ccccc1.
What is the InChIKey of (2R)-2-amino-3-[[(2R)-2-amino-3-[2-(2,4-dichlorophenyl)-4-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-oxopropyl]disulfanyl]-1-[2-(2,4-dichlorophenyl)-4-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one?
The InChIKey is CKZUGGZTOAGLOG-KWQLQAPSSA-N. The full InChI is InChI=1S/C46H46Cl4N8O2S2/c47-31-13-15-33(35(49)23-31)39-25-43-41(17-11-29-7-3-1-4-8-29)55(19-21-57(43)53-39)45(59)37(51)27-61-62-28-38(52)46(60)56-20-22-58-44(42(56)18-12-30-9-5-2-6-10-30)26-40(54-58)34-16-14-32(48)24-36(34)50/h1-10,13-16,23-26,37-38,41-42H,11-12,17-22,27-28,51-52H2/t37-,38-,41?,42?/m0/s1.
What are the key properties of (2R)-2-amino-3-[[(2R)-2-amino-3-[2-(2,4-dichlorophenyl)-4-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-oxopropyl]disulfanyl]-1-[2-(2,4-dichlorophenyl)-4-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one?
(2R)-2-amino-3-[[(2R)-2-amino-3-[2-(2,4-dichlorophenyl)-4-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-oxopropyl]disulfanyl]-1-[2-(2,4-dichlorophenyl)-4-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one has a molecular weight of 948.87 g/mol, XLogP of 9.80, 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-[2-(2,4-dichlorophenyl)-4-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-oxopropyl]disulfanyl]-1-[2-(2,4-dichlorophenyl)-4-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one is sourced from PubChem (CID 25254832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).