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

C28H45N5O9 — CID 142034454

IUPACtert-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
SMILESCC(C)(C)OC(=O)N=C(N(C(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n1cccn1
InChIInChI=1S/C28H45N5O9/c1-25(2,3)39-20(35)18(30-22(36)40-26(4,5)6)14-15-19(34)33(24(38)42-28(10,11)12)21(32-17-13-16-29-32)31-23(37)41-27(7,8)9/h13,16-18H,14-15H2,1-12H3,(H,30,36)/t18-/m0/s1
InChIKeyMLCTUTSKMGIFPS-SFHVURJKSA-N
MW595.69 g/mol
LogP4.80
Rot. Bonds5

About 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

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 (PubChem CID 142034454) has the molecular formula C28H45N5O9 and a molecular weight of 595.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID142034454
Molecular FormulaC28H45N5O9
Molecular Weight595.69 g/mol
Exact Mass595.32
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N=C(N(C(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n1cccn1
InChIInChI=1S/C28H45N5O9/c1-25(2,3)39-20(35)18(30-22(36)40-26(4,5)6)14-15-19(34)33(24(38)42-28(10,11)12)21(32-17-13-16-29-32)31-23(37)41-27(7,8)9/h13,16-18H,14-15H2,1-12H3,(H,30,36)/t18-/m0/s1
InChIKeyMLCTUTSKMGIFPS-SFHVURJKSA-N
XLogP4.80
TPSA167.72 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.69
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N=C(N(C(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=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]-5-[(2-methylpropan-2-yl)oxycarbonyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]amino]-5-oxopentanoate?
The InChIKey is MLCTUTSKMGIFPS-SFHVURJKSA-N. The full InChI is InChI=1S/C28H45N5O9/c1-25(2,3)39-20(35)18(30-22(36)40-26(4,5)6)14-15-19(34)33(24(38)42-28(10,11)12)21(32-17-13-16-29-32)31-23(37)41-27(7,8)9/h13,16-18H,14-15H2,1-12H3,(H,30,36)/t18-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 595.69 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142034454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).