tert-butyl N-[(2R)-3-[[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]carbamate

C54H64N10O6S2 — CID 158344278

IUPACtert-butyl N-[(2R)-3-[[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]carbamate
SMILESCC(C)(C)OC(=O)NC(CSSC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCn2nc(-c3ccncc3)cc2C1CCc1ccccc1)C(=O)N1CCn2nc(-c3ccncc3)cc2C1CCc1ccccc1
InChIInChI=1S/C54H64N10O6S2/c1-53(2,3)69-51(67)57-43(49(65)61-29-31-63-47(33-41(59-63)39-21-25-55-26-22-39)45(61)19-17-37-13-9-7-10-14-37)35-71-72-36-44(58-52(68)70-54(4,5)6)50(66)62-30-32-64-48(34-42(60-64)40-23-27-56-28-24-40)46(62)20-18-38-15-11-8-12-16-38/h7-16,21-28,33-34,43-46H,17-20,29-32,35-36H2,1-6H3,(H,57,67)(H,58,68)/t43-,44?,45?,46?/m0/s1
InChIKeyGRNQGGVMDGXIOV-VELJCFFXSA-N
MW1013.30 g/mol
LogP9.10
Rot. Bonds17

About tert-butyl N-[(2R)-3-[[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]carbamate

tert-butyl N-[(2R)-3-[[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]carbamate (PubChem CID 158344278) has the molecular formula C54H64N10O6S2 and a molecular weight of 1013.30 g/mol. Its IUPAC name is tert-butyl N-[(2R)-3-[[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]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-3-[[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]carbamate
PubChem CID158344278
Molecular FormulaC54H64N10O6S2
Molecular Weight1013.30 g/mol
Exact Mass1012.45
IUPAC Nametert-butyl N-[(2R)-3-[[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]carbamate
SMILESCC(C)(C)OC(=O)NC(CSSC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCn2nc(-c3ccncc3)cc2C1CCc1ccccc1)C(=O)N1CCn2nc(-c3ccncc3)cc2C1CCc1ccccc1
InChIInChI=1S/C54H64N10O6S2/c1-53(2,3)69-51(67)57-43(49(65)61-29-31-63-47(33-41(59-63)39-21-25-55-26-22-39)45(61)19-17-37-13-9-7-10-14-37)35-71-72-36-44(58-52(68)70-54(4,5)6)50(66)62-30-32-64-48(34-42(60-64)40-23-27-56-28-24-40)46(62)20-18-38-15-11-8-12-16-38/h7-16,21-28,33-34,43-46H,17-20,29-32,35-36H2,1-6H3,(H,57,67)(H,58,68)/t43-,44?,45?,46?/m0/s1
InChIKeyGRNQGGVMDGXIOV-VELJCFFXSA-N
XLogP9.10
TPSA178.70 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001013.30
LogP ≤ 59.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2R)-3-[[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]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-3-[[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]carbamate?
The IUPAC name of tert-butyl N-[(2R)-3-[[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]carbamate (CID 158344278) is tert-butyl N-[(2R)-3-[[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]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-3-[[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]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-3-[[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]carbamate is CC(C)(C)OC(=O)NC(CSSC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCn2nc(-c3ccncc3)cc2C1CCc1ccccc1)C(=O)N1CCn2nc(-c3ccncc3)cc2C1CCc1ccccc1.
What is the InChIKey of tert-butyl N-[(2R)-3-[[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]carbamate?
The InChIKey is GRNQGGVMDGXIOV-VELJCFFXSA-N. The full InChI is InChI=1S/C54H64N10O6S2/c1-53(2,3)69-51(67)57-43(49(65)61-29-31-63-47(33-41(59-63)39-21-25-55-26-22-39)45(61)19-17-37-13-9-7-10-14-37)35-71-72-36-44(58-52(68)70-54(4,5)6)50(66)62-30-32-64-48(34-42(60-64)40-23-27-56-28-24-40)46(62)20-18-38-15-11-8-12-16-38/h7-16,21-28,33-34,43-46H,17-20,29-32,35-36H2,1-6H3,(H,57,67)(H,58,68)/t43-,44?,45?,46?/m0/s1.
What are the key properties of tert-butyl N-[(2R)-3-[[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]carbamate?
tert-butyl N-[(2R)-3-[[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]carbamate has a molecular weight of 1013.30 g/mol, XLogP of 9.10, 17 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-3-[[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]carbamate is sourced from PubChem (CID 158344278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).