(2R)-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;hydrochloride

C52H63ClN8O8S2 — CID 87473084

IUPAC(2R)-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;hydrochloride
SMILESCOc1cc(-c2cc3n(n2)CCN(C(=O)[C@@H](N)CSSC[C@H](N)C(=O)N2CCn4nc(-c5cc(OC)c(OC)c(OC)c5)cc4C2CCc2ccccc2)C3CCc2ccccc2)cc(OC)c1OC.Cl
InChIInChI=1S/C52H62N8O8S2.ClH/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;1H/t37-,38-,41?,42?;/m0./s1
InChIKeyRUJXXBPTOUEAHI-UVNMXMNNSA-N
MW1027.71 g/mol
LogP7.66
Rot. Bonds21

About (2R)-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;hydrochloride

(2R)-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;hydrochloride (PubChem CID 87473084) has the molecular formula C52H63ClN8O8S2 and a molecular weight of 1027.71 g/mol. Its IUPAC name is (2R)-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;hydrochloride.

Molecular Properties

Compound Name(2R)-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;hydrochloride
PubChem CID87473084
Molecular FormulaC52H63ClN8O8S2
Molecular Weight1027.71 g/mol
Exact Mass1026.39
IUPAC Name(2R)-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;hydrochloride
SMILESCOc1cc(-c2cc3n(n2)CCN(C(=O)[C@@H](N)CSSC[C@H](N)C(=O)N2CCn4nc(-c5cc(OC)c(OC)c(OC)c5)cc4C2CCc2ccccc2)C3CCc2ccccc2)cc(OC)c1OC.Cl
InChIInChI=1S/C52H62N8O8S2.ClH/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;1H/t37-,38-,41?,42?;/m0./s1
InChIKeyRUJXXBPTOUEAHI-UVNMXMNNSA-N
XLogP7.66
TPSA183.68 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds21
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001027.71
LogP ≤ 57.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

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-(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;hydrochloride with MolForge

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Related Compounds

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
[(2R)-3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[4-(2-phenylethyl)-2-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propyl]disulfanyl]-1-oxo-1-[4-(2-phenylethyl)-2-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-2-yl]carbamic acid
CID 87471994
[(2R)-1-[2-(furan-2-yl)-4-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-[[(2R)-3-[2-(furan-2-yl)-4-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]carbamic acid
CID 87472643
(2S)-2-amino-N-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]phenyl]-3-phenylpropanamide
CID 71218535
[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
CID 55314439
2-amino-3-[[2-amino-3-[8-butan-2-yl-2-(2-phenylmethoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-oxopropyl]disulfanyl]-1-[8-butan-2-yl-2-(2-phenylmethoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one
CID 10312866
1-[(4-chlorophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)pyrazole-5-carboxamide
CID 168890682
benzyl 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
CID 2366983
2-[[4-(2-phenylethyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 175995878
phenyl-[4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazin-1-yl]methanone
CID 18546829
N-(5-chloro-2-methoxyphenyl)-2-[6-oxo-3-(3,4,5-trimethoxyphenyl)pyridazin-1-yl]acetamide
CID 41376713
(2S)-2-amino-3-phenyl-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide;hydrochloride
CID 119272311

Frequently Asked Questions

What is the IUPAC name of (2R)-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;hydrochloride?
The IUPAC name of (2R)-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;hydrochloride (CID 87473084) is (2R)-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;hydrochloride.
What is the SMILES notation for (2R)-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;hydrochloride?
The canonical SMILES for (2R)-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;hydrochloride is COc1cc(-c2cc3n(n2)CCN(C(=O)[C@@H](N)CSSC[C@H](N)C(=O)N2CCn4nc(-c5cc(OC)c(OC)c(OC)c5)cc4C2CCc2ccccc2)C3CCc2ccccc2)cc(OC)c1OC.Cl.
What is the InChIKey of (2R)-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;hydrochloride?
The InChIKey is RUJXXBPTOUEAHI-UVNMXMNNSA-N. The full InChI is InChI=1S/C52H62N8O8S2.ClH/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;1H/t37-,38-,41?,42?;/m0./s1.
What are the key properties of (2R)-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;hydrochloride?
(2R)-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;hydrochloride has a molecular weight of 1027.71 g/mol, XLogP of 7.66, 21 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-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;hydrochloride is sourced from PubChem (CID 87473084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).