tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]amino]-4-oxobutanoate

C22H35N5O7 — CID 57135409

IUPACtert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]amino]-4-oxobutanoate
SMILESCC(C)(C)OC(=O)N=C(NC(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n1cccn1
InChIInChI=1S/C22H35N5O7/c1-20(2,3)32-16(29)14(24-18(30)33-21(4,5)6)13-15(28)25-17(27-12-10-11-23-27)26-19(31)34-22(7,8)9/h10-12,14H,13H2,1-9H3,(H,24,30)(H,25,26,28,31)/t14-/m0/s1
InChIKeyBQZXXZWRXDKNLH-AWEZNQCLSA-N
MW481.55 g/mol
LogP2.76
Rot. Bonds4

About tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]amino]-4-oxobutanoate

tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]amino]-4-oxobutanoate (PubChem CID 57135409) has the molecular formula C22H35N5O7 and a molecular weight of 481.55 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]amino]-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]amino]-4-oxobutanoate
PubChem CID57135409
Molecular FormulaC22H35N5O7
Molecular Weight481.55 g/mol
Exact Mass481.25
IUPAC Nametert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]amino]-4-oxobutanoate
SMILESCC(C)(C)OC(=O)N=C(NC(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n1cccn1
InChIInChI=1S/C22H35N5O7/c1-20(2,3)32-16(29)14(24-18(30)33-21(4,5)6)13-15(28)25-17(27-12-10-11-23-27)26-19(31)34-22(7,8)9/h10-12,14H,13H2,1-9H3,(H,24,30)(H,25,26,28,31)/t14-/m0/s1
InChIKeyBQZXXZWRXDKNLH-AWEZNQCLSA-N
XLogP2.76
TPSA150.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(4-Ethyl-6,6-dimethyl-2-oxomorpholin-3-yl)-N-(1-methyl-1H-pyrazol-5-yl)acetamide
CID 53244911
2-(4-Ethyl-6,6-dimethyl-2-oxomorpholin-3-yl)-N-(1-methyl-1H-pyrazol-3-yl)acetamide
CID 53244913
tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2-methylpropan-2-yl)oxycarbonyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]amino]-4-oxobutanoate
CID 57038814
tert-butyl (2S)-4-[[amino(pyrazol-1-yl)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 57143438
tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]amino]-5-oxopentanoate
CID 57183895
tert-butyl N-{[4-hydroxy-2-(1H-pyrazol-1-yl)pyrimidin-5-yl]carbonyl}-2-methylalaninate
CID 69083263
[[3-[(2-Methylpropan-2-yl)oxycarbonylamino]propanoylamino]-pyrazol-1-ylmethylidene]carbamic acid
CID 70299220
(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]amino]-2-oxoethyl]butanoic acid
CID 70299725
(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]amino]-2-oxoethyl]butanoic acid
CID 70301280
Tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(1-methylpyrazol-3-yl)amino]-4-oxobutanoate
CID 118061279
(S)-tert-butyl 2-((tert-butoxycarbonyl)amino)-4-((1-methyl-1H-pyrazol-3-yl)amino)-4-oxobutanoate
CID 118061281
tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(2-methylpropan-2-yl)oxycarbonyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]amino]-5-oxopentanoate
CID 142034454

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]amino]-4-oxobutanoate?
The IUPAC name of tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]amino]-4-oxobutanoate (CID 57135409) is tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]amino]-4-oxobutanoate.
What is the SMILES notation for tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]amino]-4-oxobutanoate?
The canonical SMILES for tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]amino]-4-oxobutanoate is CC(C)(C)OC(=O)N=C(NC(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n1cccn1.
What is the InChIKey of tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]amino]-4-oxobutanoate?
The InChIKey is BQZXXZWRXDKNLH-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H35N5O7/c1-20(2,3)32-16(29)14(24-18(30)33-21(4,5)6)13-15(28)25-17(27-12-10-11-23-27)26-19(31)34-22(7,8)9/h10-12,14H,13H2,1-9H3,(H,24,30)(H,25,26,28,31)/t14-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]amino]-4-oxobutanoate?
tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]amino]-4-oxobutanoate has a molecular weight of 481.55 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]amino]-4-oxobutanoate is sourced from PubChem (CID 57135409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).