tert-butyl N-[(2R)-3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-(4-pentyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)propyl]disulfanyl]-1-oxo-1-(4-pentyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)propan-2-yl]carbamate

C50H70N8O6S2 — CID 25254057

IUPACtert-butyl N-[(2R)-3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-(4-pentyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)propyl]disulfanyl]-1-oxo-1-(4-pentyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)propan-2-yl]carbamate
SMILESCCCCCC1c2cc(-c3ccccc3)nn2CCN1C(=O)[C@H](CSSC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCn2nc(-c3ccccc3)cc2C1CCCCC)NC(=O)OC(C)(C)C
InChIInChI=1S/C50H70N8O6S2/c1-9-11-15-25-41-43-31-37(35-21-17-13-18-22-35)53-57(43)29-27-55(41)45(59)39(51-47(61)63-49(3,4)5)33-65-66-34-40(52-48(62)64-50(6,7)8)46(60)56-28-30-58-44(42(56)26-16-12-10-2)32-38(54-58)36-23-19-14-20-24-36/h13-14,17-24,31-32,39-42H,9-12,15-16,25-30,33-34H2,1-8H3,(H,51,61)(H,52,62)/t39-,40-,41?,42?/m0/s1
InChIKeyDBXBJOJGNXUQGU-YZNAZWRISA-N
MW943.29 g/mol
LogP10.21
Rot. Bonds19

About tert-butyl N-[(2R)-3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-(4-pentyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)propyl]disulfanyl]-1-oxo-1-(4-pentyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)propan-2-yl]carbamate

tert-butyl N-[(2R)-3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-(4-pentyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)propyl]disulfanyl]-1-oxo-1-(4-pentyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)propan-2-yl]carbamate (PubChem CID 25254057) has the molecular formula C50H70N8O6S2 and a molecular weight of 943.29 g/mol. Its IUPAC name is tert-butyl N-[(2R)-3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-(4-pentyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)propyl]disulfanyl]-1-oxo-1-(4-pentyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-(4-pentyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)propyl]disulfanyl]-1-oxo-1-(4-pentyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)propan-2-yl]carbamate
PubChem CID25254057
Molecular FormulaC50H70N8O6S2
Molecular Weight943.29 g/mol
Exact Mass942.49
IUPAC Nametert-butyl N-[(2R)-3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-(4-pentyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)propyl]disulfanyl]-1-oxo-1-(4-pentyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)propan-2-yl]carbamate
SMILESCCCCCC1c2cc(-c3ccccc3)nn2CCN1C(=O)[C@H](CSSC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCn2nc(-c3ccccc3)cc2C1CCCCC)NC(=O)OC(C)(C)C
InChIInChI=1S/C50H70N8O6S2/c1-9-11-15-25-41-43-31-37(35-21-17-13-18-22-35)53-57(43)29-27-55(41)45(59)39(51-47(61)63-49(3,4)5)33-65-66-34-40(52-48(62)64-50(6,7)8)46(60)56-28-30-58-44(42(56)26-16-12-10-2)32-38(54-58)36-23-19-14-20-24-36/h13-14,17-24,31-32,39-42H,9-12,15-16,25-30,33-34H2,1-8H3,(H,51,61)(H,52,62)/t39-,40-,41?,42?/m0/s1
InChIKeyDBXBJOJGNXUQGU-YZNAZWRISA-N
XLogP10.21
TPSA152.92 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500943.29
LogP ≤ 510.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-(4-pentyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)propyl]disulfanyl]-1-oxo-1-(4-pentyl-2-phenyl-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 tert-butyl N-[(2R)-3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-(4-pentyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)propyl]disulfanyl]-1-oxo-1-(4-pentyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-(4-pentyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)propyl]disulfanyl]-1-oxo-1-(4-pentyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)propan-2-yl]carbamate (CID 25254057) is tert-butyl N-[(2R)-3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-(4-pentyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)propyl]disulfanyl]-1-oxo-1-(4-pentyl-2-phenyl-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-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-(4-pentyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)propyl]disulfanyl]-1-oxo-1-(4-pentyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-(4-pentyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)propyl]disulfanyl]-1-oxo-1-(4-pentyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)propan-2-yl]carbamate is CCCCCC1c2cc(-c3ccccc3)nn2CCN1C(=O)[C@H](CSSC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCn2nc(-c3ccccc3)cc2C1CCCCC)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2R)-3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-(4-pentyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)propyl]disulfanyl]-1-oxo-1-(4-pentyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)propan-2-yl]carbamate?
The InChIKey is DBXBJOJGNXUQGU-YZNAZWRISA-N. The full InChI is InChI=1S/C50H70N8O6S2/c1-9-11-15-25-41-43-31-37(35-21-17-13-18-22-35)53-57(43)29-27-55(41)45(59)39(51-47(61)63-49(3,4)5)33-65-66-34-40(52-48(62)64-50(6,7)8)46(60)56-28-30-58-44(42(56)26-16-12-10-2)32-38(54-58)36-23-19-14-20-24-36/h13-14,17-24,31-32,39-42H,9-12,15-16,25-30,33-34H2,1-8H3,(H,51,61)(H,52,62)/t39-,40-,41?,42?/m0/s1.
What are the key properties of tert-butyl N-[(2R)-3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-(4-pentyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)propyl]disulfanyl]-1-oxo-1-(4-pentyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)propan-2-yl]carbamate?
tert-butyl N-[(2R)-3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-(4-pentyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)propyl]disulfanyl]-1-oxo-1-(4-pentyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)propan-2-yl]carbamate has a molecular weight of 943.29 g/mol, XLogP of 10.21, 19 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-(4-pentyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)propyl]disulfanyl]-1-oxo-1-(4-pentyl-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)propan-2-yl]carbamate is sourced from PubChem (CID 25254057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).