tert-butyl (2S)-6-[2-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)ethylcarbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylate

C27H33N5O10 — CID 162463872

IUPACtert-butyl (2S)-6-[2-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)ethylcarbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylate
SMILESCC(C)(C)OC(=O)N[C@H]1CN2CC(C(=O)NCCN3C(=O)c4cc(O)c(O)cc4C3=O)=C(C(=O)OC(C)(C)C)N2C1=O
InChIInChI=1S/C27H33N5O10/c1-26(2,3)41-24(39)19-15(11-30-12-16(23(38)32(19)30)29-25(40)42-27(4,5)6)20(35)28-7-8-31-21(36)13-9-17(33)18(34)10-14(13)22(31)37/h9-10,16,33-34H,7-8,11-12H2,1-6H3,(H,28,35)(H,29,40)/t16-/m0/s1
InChIKeyWXMFQWHKMVWKHA-INIZCTEOSA-N
MW587.59 g/mol
LogP0.37
Rot. Bonds6

About tert-butyl (2S)-6-[2-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)ethylcarbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylate

tert-butyl (2S)-6-[2-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)ethylcarbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylate (PubChem CID 162463872) has the molecular formula C27H33N5O10 and a molecular weight of 587.59 g/mol. Its IUPAC name is tert-butyl (2S)-6-[2-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)ethylcarbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-6-[2-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)ethylcarbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylate
PubChem CID162463872
Molecular FormulaC27H33N5O10
Molecular Weight587.59 g/mol
Exact Mass587.22
IUPAC Nametert-butyl (2S)-6-[2-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)ethylcarbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylate
SMILESCC(C)(C)OC(=O)N[C@H]1CN2CC(C(=O)NCCN3C(=O)c4cc(O)c(O)cc4C3=O)=C(C(=O)OC(C)(C)C)N2C1=O
InChIInChI=1S/C27H33N5O10/c1-26(2,3)41-24(39)19-15(11-30-12-16(23(38)32(19)30)29-25(40)42-27(4,5)6)20(35)28-7-8-31-21(36)13-9-17(33)18(34)10-14(13)22(31)37/h9-10,16,33-34H,7-8,11-12H2,1-6H3,(H,28,35)(H,29,40)/t16-/m0/s1
InChIKeyWXMFQWHKMVWKHA-INIZCTEOSA-N
XLogP0.37
TPSA195.12 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.59
LogP ≤ 50.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

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CID 162131298
tert-butyl (2S)-6-acetyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylate
CID 157497193
2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-6-propanoyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-yl]but-3-enoic acid
CID 67945795
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CID 88615619
2-[(2S)-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-yl]but-3-enoic acid
CID 67945751
prop-2-enyl 3-acetyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-2-carboxylate
CID 134925528
4-[[(6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-3-yl]imino]butanoic acid
CID 54310461
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CID 58735408

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-6-[2-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)ethylcarbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylate?
The IUPAC name of tert-butyl (2S)-6-[2-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)ethylcarbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylate (CID 162463872) is tert-butyl (2S)-6-[2-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)ethylcarbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylate.
What is the SMILES notation for tert-butyl (2S)-6-[2-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)ethylcarbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylate?
The canonical SMILES for tert-butyl (2S)-6-[2-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)ethylcarbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylate is CC(C)(C)OC(=O)N[C@H]1CN2CC(C(=O)NCCN3C(=O)c4cc(O)c(O)cc4C3=O)=C(C(=O)OC(C)(C)C)N2C1=O.
What is the InChIKey of tert-butyl (2S)-6-[2-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)ethylcarbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylate?
The InChIKey is WXMFQWHKMVWKHA-INIZCTEOSA-N. The full InChI is InChI=1S/C27H33N5O10/c1-26(2,3)41-24(39)19-15(11-30-12-16(23(38)32(19)30)29-25(40)42-27(4,5)6)20(35)28-7-8-31-21(36)13-9-17(33)18(34)10-14(13)22(31)37/h9-10,16,33-34H,7-8,11-12H2,1-6H3,(H,28,35)(H,29,40)/t16-/m0/s1.
What are the key properties of tert-butyl (2S)-6-[2-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)ethylcarbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylate?
tert-butyl (2S)-6-[2-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)ethylcarbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylate has a molecular weight of 587.59 g/mol, XLogP of 0.37, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-6-[2-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)ethylcarbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylate is sourced from PubChem (CID 162463872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).