(2R)-2-amino-3-[[(2R)-2-amino-3-[(4S)-4-(cyclohexylmethyl)-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-oxopropyl]disulfanyl]-1-[(4S)-4-(cyclohexylmethyl)-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one;hydrochloride

C44H59ClN8O2S2 — CID 87471029

IUPAC(2R)-2-amino-3-[[(2R)-2-amino-3-[(4S)-4-(cyclohexylmethyl)-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-oxopropyl]disulfanyl]-1-[(4S)-4-(cyclohexylmethyl)-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one;hydrochloride
SMILESCl.N[C@@H](CSSC[C@H](N)C(=O)N1CCn2nc(-c3ccccc3)cc2[C@@H]1CC1CCCCC1)C(=O)N1CCn2nc(-c3ccccc3)cc2[C@@H]1CC1CCCCC1
InChIInChI=1S/C44H58N8O2S2.ClH/c45-35(43(53)49-21-23-51-41(39(49)25-31-13-5-1-6-14-31)27-37(47-51)33-17-9-3-10-18-33)29-55-56-30-36(46)44(54)50-22-24-52-42(40(50)26-32-15-7-2-8-16-32)28-38(48-52)34-19-11-4-12-20-34;/h3-4,9-12,17-20,27-28,31-32,35-36,39-40H,1-2,5-8,13-16,21-26,29-30,45-46H2;1H/t35-,36-,39-,40-;/m0./s1
InChIKeyDPFNXTNBMINCMF-HMRZOSMJSA-N
MW831.60 g/mol
LogP8.28
Rot. Bonds13

About (2R)-2-amino-3-[[(2R)-2-amino-3-[(4S)-4-(cyclohexylmethyl)-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-oxopropyl]disulfanyl]-1-[(4S)-4-(cyclohexylmethyl)-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one;hydrochloride

(2R)-2-amino-3-[[(2R)-2-amino-3-[(4S)-4-(cyclohexylmethyl)-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-oxopropyl]disulfanyl]-1-[(4S)-4-(cyclohexylmethyl)-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one;hydrochloride (PubChem CID 87471029) has the molecular formula C44H59ClN8O2S2 and a molecular weight of 831.60 g/mol. Its IUPAC name is (2R)-2-amino-3-[[(2R)-2-amino-3-[(4S)-4-(cyclohexylmethyl)-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-oxopropyl]disulfanyl]-1-[(4S)-4-(cyclohexylmethyl)-2-phenyl-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-[(4S)-4-(cyclohexylmethyl)-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-oxopropyl]disulfanyl]-1-[(4S)-4-(cyclohexylmethyl)-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one;hydrochloride
PubChem CID87471029
Molecular FormulaC44H59ClN8O2S2
Molecular Weight831.60 g/mol
Exact Mass830.39
IUPAC Name(2R)-2-amino-3-[[(2R)-2-amino-3-[(4S)-4-(cyclohexylmethyl)-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-oxopropyl]disulfanyl]-1-[(4S)-4-(cyclohexylmethyl)-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one;hydrochloride
SMILESCl.N[C@@H](CSSC[C@H](N)C(=O)N1CCn2nc(-c3ccccc3)cc2[C@@H]1CC1CCCCC1)C(=O)N1CCn2nc(-c3ccccc3)cc2[C@@H]1CC1CCCCC1
InChIInChI=1S/C44H58N8O2S2.ClH/c45-35(43(53)49-21-23-51-41(39(49)25-31-13-5-1-6-14-31)27-37(47-51)33-17-9-3-10-18-33)29-55-56-30-36(46)44(54)50-22-24-52-42(40(50)26-32-15-7-2-8-16-32)28-38(48-52)34-19-11-4-12-20-34;/h3-4,9-12,17-20,27-28,31-32,35-36,39-40H,1-2,5-8,13-16,21-26,29-30,45-46H2;1H/t35-,36-,39-,40-;/m0./s1
InChIKeyDPFNXTNBMINCMF-HMRZOSMJSA-N
XLogP8.28
TPSA128.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.60
LogP ≤ 58.28
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-[(4S)-4-(cyclohexylmethyl)-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-oxopropyl]disulfanyl]-1-[(4S)-4-(cyclohexylmethyl)-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[[(2R)-2-amino-3-[(4S)-4-(cyclohexylmethyl)-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-oxopropyl]disulfanyl]-1-[(4S)-4-(cyclohexylmethyl)-2-phenyl-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-[(4S)-4-(cyclohexylmethyl)-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-oxopropyl]disulfanyl]-1-[(4S)-4-(cyclohexylmethyl)-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one;hydrochloride (CID 87471029) is (2R)-2-amino-3-[[(2R)-2-amino-3-[(4S)-4-(cyclohexylmethyl)-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-oxopropyl]disulfanyl]-1-[(4S)-4-(cyclohexylmethyl)-2-phenyl-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-[(4S)-4-(cyclohexylmethyl)-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-oxopropyl]disulfanyl]-1-[(4S)-4-(cyclohexylmethyl)-2-phenyl-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-[(4S)-4-(cyclohexylmethyl)-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-oxopropyl]disulfanyl]-1-[(4S)-4-(cyclohexylmethyl)-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one;hydrochloride is Cl.N[C@@H](CSSC[C@H](N)C(=O)N1CCn2nc(-c3ccccc3)cc2[C@@H]1CC1CCCCC1)C(=O)N1CCn2nc(-c3ccccc3)cc2[C@@H]1CC1CCCCC1.
What is the InChIKey of (2R)-2-amino-3-[[(2R)-2-amino-3-[(4S)-4-(cyclohexylmethyl)-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-oxopropyl]disulfanyl]-1-[(4S)-4-(cyclohexylmethyl)-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one;hydrochloride?
The InChIKey is DPFNXTNBMINCMF-HMRZOSMJSA-N. The full InChI is InChI=1S/C44H58N8O2S2.ClH/c45-35(43(53)49-21-23-51-41(39(49)25-31-13-5-1-6-14-31)27-37(47-51)33-17-9-3-10-18-33)29-55-56-30-36(46)44(54)50-22-24-52-42(40(50)26-32-15-7-2-8-16-32)28-38(48-52)34-19-11-4-12-20-34;/h3-4,9-12,17-20,27-28,31-32,35-36,39-40H,1-2,5-8,13-16,21-26,29-30,45-46H2;1H/t35-,36-,39-,40-;/m0./s1.
What are the key properties of (2R)-2-amino-3-[[(2R)-2-amino-3-[(4S)-4-(cyclohexylmethyl)-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-oxopropyl]disulfanyl]-1-[(4S)-4-(cyclohexylmethyl)-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one;hydrochloride?
(2R)-2-amino-3-[[(2R)-2-amino-3-[(4S)-4-(cyclohexylmethyl)-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-oxopropyl]disulfanyl]-1-[(4S)-4-(cyclohexylmethyl)-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one;hydrochloride has a molecular weight of 831.60 g/mol, XLogP of 8.28, 13 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-[(4S)-4-(cyclohexylmethyl)-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-oxopropyl]disulfanyl]-1-[(4S)-4-(cyclohexylmethyl)-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one;hydrochloride is sourced from PubChem (CID 87471029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).