[(2R)-1-[4-(cyclohexylmethyl)-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-[[(2R)-3-[4-(cyclohexylmethyl)-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]diselanyl]-1-oxopropan-2-yl]carbamic acid

C50H66N8O6Se2 — CID 87474663

IUPAC[(2R)-1-[4-(cyclohexylmethyl)-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-[[(2R)-3-[4-(cyclohexylmethyl)-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]diselanyl]-1-oxopropan-2-yl]carbamic acid
SMILESCC(C)(C)OC(=O)N[C@@H](C[Se][Se]C[C@H](NC(=O)O)C(=O)N1CCn2nc(-c3ccccc3)cc2C1CC1CCCCC1)C(=O)N1CCn2nc(-c3ccccc3)cc2C1CC1CCCCC1
InChIInChI=1S/C50H66N8O6Se2/c1-50(2,3)64-49(63)52-41(47(60)56-25-27-58-45(43(56)29-35-18-10-5-11-19-35)31-39(54-58)37-22-14-7-15-23-37)33-66-65-32-40(51-48(61)62)46(59)55-24-26-57-44(42(55)28-34-16-8-4-9-17-34)30-38(53-57)36-20-12-6-13-21-36/h6-7,12-15,20-23,30-31,34-35,40-43,51H,4-5,8-11,16-19,24-29,32-33H2,1-3H3,(H,52,63)(H,61,62)/t40-,41-,42?,43?/m0/s1
InChIKeyHWHGYILENJVZDK-LPOLJJELSA-N
MW1033.05 g/mol
LogP8.51
Rot. Bonds15

About [(2R)-1-[4-(cyclohexylmethyl)-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-[[(2R)-3-[4-(cyclohexylmethyl)-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]diselanyl]-1-oxopropan-2-yl]carbamic acid

[(2R)-1-[4-(cyclohexylmethyl)-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-[[(2R)-3-[4-(cyclohexylmethyl)-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]diselanyl]-1-oxopropan-2-yl]carbamic acid (PubChem CID 87474663) has the molecular formula C50H66N8O6Se2 and a molecular weight of 1033.05 g/mol. Its IUPAC name is [(2R)-1-[4-(cyclohexylmethyl)-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-[[(2R)-3-[4-(cyclohexylmethyl)-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]diselanyl]-1-oxopropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2R)-1-[4-(cyclohexylmethyl)-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-[[(2R)-3-[4-(cyclohexylmethyl)-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]diselanyl]-1-oxopropan-2-yl]carbamic acid
PubChem CID87474663
Molecular FormulaC50H66N8O6Se2
Molecular Weight1033.05 g/mol
Exact Mass1034.34
IUPAC Name[(2R)-1-[4-(cyclohexylmethyl)-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-[[(2R)-3-[4-(cyclohexylmethyl)-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]diselanyl]-1-oxopropan-2-yl]carbamic acid
SMILESCC(C)(C)OC(=O)N[C@@H](C[Se][Se]C[C@H](NC(=O)O)C(=O)N1CCn2nc(-c3ccccc3)cc2C1CC1CCCCC1)C(=O)N1CCn2nc(-c3ccccc3)cc2C1CC1CCCCC1
InChIInChI=1S/C50H66N8O6Se2/c1-50(2,3)64-49(63)52-41(47(60)56-25-27-58-45(43(56)29-35-18-10-5-11-19-35)31-39(54-58)37-22-14-7-15-23-37)33-66-65-32-40(51-48(61)62)46(59)55-24-26-57-44(42(55)28-34-16-8-4-9-17-34)30-38(53-57)36-20-12-6-13-21-36/h6-7,12-15,20-23,30-31,34-35,40-43,51H,4-5,8-11,16-19,24-29,32-33H2,1-3H3,(H,52,63)(H,61,62)/t40-,41-,42?,43?/m0/s1
InChIKeyHWHGYILENJVZDK-LPOLJJELSA-N
XLogP8.51
TPSA163.92 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001033.05
LogP ≤ 58.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2R)-1-[4-(cyclohexylmethyl)-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-[[(2R)-3-[4-(cyclohexylmethyl)-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]diselanyl]-1-oxopropan-2-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[4-(cyclohexylmethyl)-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-[[(2R)-3-[4-(cyclohexylmethyl)-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]diselanyl]-1-oxopropan-2-yl]carbamic acid?
The IUPAC name of [(2R)-1-[4-(cyclohexylmethyl)-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-[[(2R)-3-[4-(cyclohexylmethyl)-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]diselanyl]-1-oxopropan-2-yl]carbamic acid (CID 87474663) is [(2R)-1-[4-(cyclohexylmethyl)-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-[[(2R)-3-[4-(cyclohexylmethyl)-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]diselanyl]-1-oxopropan-2-yl]carbamic acid.
What is the SMILES notation for [(2R)-1-[4-(cyclohexylmethyl)-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-[[(2R)-3-[4-(cyclohexylmethyl)-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]diselanyl]-1-oxopropan-2-yl]carbamic acid?
The canonical SMILES for [(2R)-1-[4-(cyclohexylmethyl)-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-[[(2R)-3-[4-(cyclohexylmethyl)-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]diselanyl]-1-oxopropan-2-yl]carbamic acid is CC(C)(C)OC(=O)N[C@@H](C[Se][Se]C[C@H](NC(=O)O)C(=O)N1CCn2nc(-c3ccccc3)cc2C1CC1CCCCC1)C(=O)N1CCn2nc(-c3ccccc3)cc2C1CC1CCCCC1.
What is the InChIKey of [(2R)-1-[4-(cyclohexylmethyl)-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-[[(2R)-3-[4-(cyclohexylmethyl)-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]diselanyl]-1-oxopropan-2-yl]carbamic acid?
The InChIKey is HWHGYILENJVZDK-LPOLJJELSA-N. The full InChI is InChI=1S/C50H66N8O6Se2/c1-50(2,3)64-49(63)52-41(47(60)56-25-27-58-45(43(56)29-35-18-10-5-11-19-35)31-39(54-58)37-22-14-7-15-23-37)33-66-65-32-40(51-48(61)62)46(59)55-24-26-57-44(42(55)28-34-16-8-4-9-17-34)30-38(53-57)36-20-12-6-13-21-36/h6-7,12-15,20-23,30-31,34-35,40-43,51H,4-5,8-11,16-19,24-29,32-33H2,1-3H3,(H,52,63)(H,61,62)/t40-,41-,42?,43?/m0/s1.
What are the key properties of [(2R)-1-[4-(cyclohexylmethyl)-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-[[(2R)-3-[4-(cyclohexylmethyl)-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]diselanyl]-1-oxopropan-2-yl]carbamic acid?
[(2R)-1-[4-(cyclohexylmethyl)-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-[[(2R)-3-[4-(cyclohexylmethyl)-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]diselanyl]-1-oxopropan-2-yl]carbamic acid has a molecular weight of 1033.05 g/mol, XLogP of 8.51, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[4-(cyclohexylmethyl)-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-[[(2R)-3-[4-(cyclohexylmethyl)-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]diselanyl]-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 87474663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).