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

C52H62N8O8S2 — CID 143816689

About 2-amino-3-[[(2R)-2-amino-3-oxo-3-[4-(2-phenylethyl)-2-(3,4,5-trimethoxyphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propyl]disulfanyl]-1-[4-(2-phenylethyl)-2-(3,4,5-trimethoxyphenyl)-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-(3,4,5-trimethoxyphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propyl]disulfanyl]-1-[4-(2-phenylethyl)-2-(3,4,5-trimethoxyphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one (PubChem CID 143816689) has the molecular formula C52H62N8O8S2 and a molecular weight of 991.25 g/mol. Its IUPAC name is 2-amino-3-[[(2R)-2-amino-3-oxo-3-[4-(2-phenylethyl)-2-(3,4,5-trimethoxyphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propyl]disulfanyl]-1-[4-(2-phenylethyl)-2-(3,4,5-trimethoxyphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one.

Molecular Properties

• Compound Name: 2-amino-3-[[(2R)-2-amino-3-oxo-3-[4-(2-phenylethyl)-2-(3,4,5-trimethoxyphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propyl]disulfanyl]-1-[4-(2-phenylethyl)-2-(3,4,5-trimethoxyphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one
• PubChem CID: 143816689
• Molecular Formula: C52H62N8O8S2
• Molecular Weight: 991.25 g/mol
• Exact Mass: 990.41
• IUPAC Name: 2-amino-3-[[(2R)-2-amino-3-oxo-3-[4-(2-phenylethyl)-2-(3,4,5-trimethoxyphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propyl]disulfanyl]-1-[4-(2-phenylethyl)-2-(3,4,5-trimethoxyphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one
• SMILES: COc1cc(-c2cc3n(n2)CCN(C(=O)C(N)CSSC[C@H](N)C(=O)N2CCn4nc(-c5cc(OC)c(OC)c(OC)c5)cc4C2CCc2ccccc2)C3CCc2ccccc2)cc(OC)c1OC
• InChI: InChI=1S/C52H62N8O8S2/c1-63-45-25-35(26-46(64-2)49(45)67-5)39-29-43-41(19-17-33-13-9-7-10-14-33)57(21-23-59(43)55-39)51(61)37(53)31-69-70-32-38(54)52(62)58-22-24-60-44(42(58)20-18-34-15-11-8-12-16-34)30-40(56-60)36-27-47(65-3)50(68-6)48(28-36)66-4/h7-16,25-30,37-38,41-42H,17-24,31-32,53-54H2,1-6H3/t37-,38?,41?,42?/m0/s1
• InChIKey: VJWKKTFGSVQFGS-QYZUEKSPSA-N
• XLogP: 7.23
• TPSA: 183.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	991.25
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[[(2R)-2-amino-3-oxo-3-[4-(2-phenylethyl)-2-(3,4,5-trimethoxyphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propyl]disulfanyl]-1-[4-(2-phenylethyl)-2-(3,4,5-trimethoxyphenyl)-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-(3,4,5-trimethoxyphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propyl]disulfanyl]-1-[4-(2-phenylethyl)-2-(3,4,5-trimethoxyphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one (CID 143816689) is 2-amino-3-[[(2R)-2-amino-3-oxo-3-[4-(2-phenylethyl)-2-(3,4,5-trimethoxyphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propyl]disulfanyl]-1-[4-(2-phenylethyl)-2-(3,4,5-trimethoxyphenyl)-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-(3,4,5-trimethoxyphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propyl]disulfanyl]-1-[4-(2-phenylethyl)-2-(3,4,5-trimethoxyphenyl)-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-(3,4,5-trimethoxyphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propyl]disulfanyl]-1-[4-(2-phenylethyl)-2-(3,4,5-trimethoxyphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one is COc1cc(-c2cc3n(n2)CCN(C(=O)C(N)CSSC[C@H](N)C(=O)N2CCn4nc(-c5cc(OC)c(OC)c(OC)c5)cc4C2CCc2ccccc2)C3CCc2ccccc2)cc(OC)c1OC.

What is the InChIKey of 2-amino-3-[[(2R)-2-amino-3-oxo-3-[4-(2-phenylethyl)-2-(3,4,5-trimethoxyphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propyl]disulfanyl]-1-[4-(2-phenylethyl)-2-(3,4,5-trimethoxyphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one?

The InChIKey is VJWKKTFGSVQFGS-QYZUEKSPSA-N. The full InChI is InChI=1S/C52H62N8O8S2/c1-63-45-25-35(26-46(64-2)49(45)67-5)39-29-43-41(19-17-33-13-9-7-10-14-33)57(21-23-59(43)55-39)51(61)37(53)31-69-70-32-38(54)52(62)58-22-24-60-44(42(58)20-18-34-15-11-8-12-16-34)30-40(56-60)36-27-47(65-3)50(68-6)48(28-36)66-4/h7-16,25-30,37-38,41-42H,17-24,31-32,53-54H2,1-6H3/t37-,38?,41?,42?/m0/s1.

What are the key properties of 2-amino-3-[[(2R)-2-amino-3-oxo-3-[4-(2-phenylethyl)-2-(3,4,5-trimethoxyphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propyl]disulfanyl]-1-[4-(2-phenylethyl)-2-(3,4,5-trimethoxyphenyl)-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-(3,4,5-trimethoxyphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propyl]disulfanyl]-1-[4-(2-phenylethyl)-2-(3,4,5-trimethoxyphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one has a molecular weight of 991.25 g/mol, XLogP of 7.23, 21 rotatable bonds, 2 hydrogen bond donors, and 16 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-(3,4,5-trimethoxyphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propyl]disulfanyl]-1-[4-(2-phenylethyl)-2-(3,4,5-trimethoxyphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one is sourced from PubChem (CID 143816689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).