prop-1-en-2-yl N-[(2R)-3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[4-(2-phenylethyl)-2-pyridin-3-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propyl]disulfanyl]-1-oxo-1-[4-(2-phenylethyl)-2-pyridin-3-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-2-yl]carbamate

C53H60N10O6S2 — CID 89029599

IUPACprop-1-en-2-yl N-[(2R)-3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[4-(2-phenylethyl)-2-pyridin-3-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propyl]disulfanyl]-1-oxo-1-[4-(2-phenylethyl)-2-pyridin-3-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-2-yl]carbamate
SMILESC=C(C)OC(=O)N[C@@H](CSSC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCn2nc(-c3cccnc3)cc2C1CCc1ccccc1)C(=O)N1CCn2nc(-c3cccnc3)cc2C1CCc1ccccc1
InChIInChI=1S/C53H60N10O6S2/c1-36(2)68-51(66)56-43(49(64)60-26-28-62-47(30-41(58-62)39-18-12-24-54-32-39)45(60)22-20-37-14-8-6-9-15-37)34-70-71-35-44(57-52(67)69-53(3,4)5)50(65)61-27-29-63-48(31-42(59-63)40-19-13-25-55-33-40)46(61)23-21-38-16-10-7-11-17-38/h6-19,24-25,30-33,43-46H,1,20-23,26-29,34-35H2,2-5H3,(H,56,66)(H,57,67)/t43-,44-,45?,46?/m0/s1
InChIKeySKUDPPHLZYSSJG-CCJNPDPQSA-N
MW997.26 g/mol
LogP8.84
Rot. Bonds18

About prop-1-en-2-yl N-[(2R)-3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[4-(2-phenylethyl)-2-pyridin-3-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propyl]disulfanyl]-1-oxo-1-[4-(2-phenylethyl)-2-pyridin-3-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-2-yl]carbamate

prop-1-en-2-yl N-[(2R)-3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[4-(2-phenylethyl)-2-pyridin-3-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propyl]disulfanyl]-1-oxo-1-[4-(2-phenylethyl)-2-pyridin-3-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-2-yl]carbamate (PubChem CID 89029599) has the molecular formula C53H60N10O6S2 and a molecular weight of 997.26 g/mol. Its IUPAC name is prop-1-en-2-yl N-[(2R)-3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[4-(2-phenylethyl)-2-pyridin-3-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propyl]disulfanyl]-1-oxo-1-[4-(2-phenylethyl)-2-pyridin-3-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-2-yl]carbamate.

Molecular Properties

Compound Nameprop-1-en-2-yl N-[(2R)-3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[4-(2-phenylethyl)-2-pyridin-3-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propyl]disulfanyl]-1-oxo-1-[4-(2-phenylethyl)-2-pyridin-3-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-2-yl]carbamate
PubChem CID89029599
Molecular FormulaC53H60N10O6S2
Molecular Weight997.26 g/mol
Exact Mass996.41
IUPAC Nameprop-1-en-2-yl N-[(2R)-3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[4-(2-phenylethyl)-2-pyridin-3-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propyl]disulfanyl]-1-oxo-1-[4-(2-phenylethyl)-2-pyridin-3-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-2-yl]carbamate
SMILESC=C(C)OC(=O)N[C@@H](CSSC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCn2nc(-c3cccnc3)cc2C1CCc1ccccc1)C(=O)N1CCn2nc(-c3cccnc3)cc2C1CCc1ccccc1
InChIInChI=1S/C53H60N10O6S2/c1-36(2)68-51(66)56-43(49(64)60-26-28-62-47(30-41(58-62)39-18-12-24-54-32-39)45(60)22-20-37-14-8-6-9-15-37)34-70-71-35-44(57-52(67)69-53(3,4)5)50(65)61-27-29-63-48(31-42(59-63)40-19-13-25-55-33-40)46(61)23-21-38-16-10-7-11-17-38/h6-19,24-25,30-33,43-46H,1,20-23,26-29,34-35H2,2-5H3,(H,56,66)(H,57,67)/t43-,44-,45?,46?/m0/s1
InChIKeySKUDPPHLZYSSJG-CCJNPDPQSA-N
XLogP8.84
TPSA178.70 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500997.26
LogP ≤ 58.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze prop-1-en-2-yl N-[(2R)-3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[4-(2-phenylethyl)-2-pyridin-3-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propyl]disulfanyl]-1-oxo-1-[4-(2-phenylethyl)-2-pyridin-3-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of prop-1-en-2-yl N-[(2R)-3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[4-(2-phenylethyl)-2-pyridin-3-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propyl]disulfanyl]-1-oxo-1-[4-(2-phenylethyl)-2-pyridin-3-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-2-yl]carbamate?
The IUPAC name of prop-1-en-2-yl N-[(2R)-3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[4-(2-phenylethyl)-2-pyridin-3-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propyl]disulfanyl]-1-oxo-1-[4-(2-phenylethyl)-2-pyridin-3-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-2-yl]carbamate (CID 89029599) is prop-1-en-2-yl N-[(2R)-3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[4-(2-phenylethyl)-2-pyridin-3-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propyl]disulfanyl]-1-oxo-1-[4-(2-phenylethyl)-2-pyridin-3-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-2-yl]carbamate.
What is the SMILES notation for prop-1-en-2-yl N-[(2R)-3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[4-(2-phenylethyl)-2-pyridin-3-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propyl]disulfanyl]-1-oxo-1-[4-(2-phenylethyl)-2-pyridin-3-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-2-yl]carbamate?
The canonical SMILES for prop-1-en-2-yl N-[(2R)-3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[4-(2-phenylethyl)-2-pyridin-3-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propyl]disulfanyl]-1-oxo-1-[4-(2-phenylethyl)-2-pyridin-3-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-2-yl]carbamate is C=C(C)OC(=O)N[C@@H](CSSC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCn2nc(-c3cccnc3)cc2C1CCc1ccccc1)C(=O)N1CCn2nc(-c3cccnc3)cc2C1CCc1ccccc1.
What is the InChIKey of prop-1-en-2-yl N-[(2R)-3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[4-(2-phenylethyl)-2-pyridin-3-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propyl]disulfanyl]-1-oxo-1-[4-(2-phenylethyl)-2-pyridin-3-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-2-yl]carbamate?
The InChIKey is SKUDPPHLZYSSJG-CCJNPDPQSA-N. The full InChI is InChI=1S/C53H60N10O6S2/c1-36(2)68-51(66)56-43(49(64)60-26-28-62-47(30-41(58-62)39-18-12-24-54-32-39)45(60)22-20-37-14-8-6-9-15-37)34-70-71-35-44(57-52(67)69-53(3,4)5)50(65)61-27-29-63-48(31-42(59-63)40-19-13-25-55-33-40)46(61)23-21-38-16-10-7-11-17-38/h6-19,24-25,30-33,43-46H,1,20-23,26-29,34-35H2,2-5H3,(H,56,66)(H,57,67)/t43-,44-,45?,46?/m0/s1.
What are the key properties of prop-1-en-2-yl N-[(2R)-3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[4-(2-phenylethyl)-2-pyridin-3-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propyl]disulfanyl]-1-oxo-1-[4-(2-phenylethyl)-2-pyridin-3-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-2-yl]carbamate?
prop-1-en-2-yl N-[(2R)-3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[4-(2-phenylethyl)-2-pyridin-3-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propyl]disulfanyl]-1-oxo-1-[4-(2-phenylethyl)-2-pyridin-3-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-2-yl]carbamate has a molecular weight of 997.26 g/mol, XLogP of 8.84, 18 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for prop-1-en-2-yl N-[(2R)-3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[4-(2-phenylethyl)-2-pyridin-3-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propyl]disulfanyl]-1-oxo-1-[4-(2-phenylethyl)-2-pyridin-3-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-2-yl]carbamate is sourced from PubChem (CID 89029599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).