tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]amino]-5-oxopentanoate

C23H37N5O7 — CID 57183895

IUPACtert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]amino]-5-oxopentanoate
SMILESCC(C)(C)OC(=O)N=C(NC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n1cccn1
InChIInChI=1S/C23H37N5O7/c1-21(2,3)33-17(30)15(25-19(31)34-22(4,5)6)11-12-16(29)26-18(28-14-10-13-24-28)27-20(32)35-23(7,8)9/h10,13-15H,11-12H2,1-9H3,(H,25,31)(H,26,27,29,32)/t15-/m0/s1
InChIKeyWKNCNTKECDPBDQ-HNNXBMFYSA-N
MW495.58 g/mol
LogP3.15
Rot. Bonds5

About tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]amino]-5-oxopentanoate

tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]amino]-5-oxopentanoate (PubChem CID 57183895) has the molecular formula C23H37N5O7 and a molecular weight of 495.58 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[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-[[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]amino]-5-oxopentanoate
PubChem CID57183895
Molecular FormulaC23H37N5O7
Molecular Weight495.58 g/mol
Exact Mass495.27
IUPAC Nametert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]amino]-5-oxopentanoate
SMILESCC(C)(C)OC(=O)N=C(NC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n1cccn1
InChIInChI=1S/C23H37N5O7/c1-21(2,3)33-17(30)15(25-19(31)34-22(4,5)6)11-12-16(29)26-18(28-14-10-13-24-28)27-20(32)35-23(7,8)9/h10,13-15H,11-12H2,1-9H3,(H,25,31)(H,26,27,29,32)/t15-/m0/s1
InChIKeyWKNCNTKECDPBDQ-HNNXBMFYSA-N
XLogP3.15
TPSA150.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 53.15
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[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-[[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]amino]-5-oxopentanoate (CID 57183895) is tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[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-[[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-[[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]amino]-5-oxopentanoate is CC(C)(C)OC(=O)N=C(NC(=O)CC[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]-5-[[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]amino]-5-oxopentanoate?
The InChIKey is WKNCNTKECDPBDQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H37N5O7/c1-21(2,3)33-17(30)15(25-19(31)34-22(4,5)6)11-12-16(29)26-18(28-14-10-13-24-28)27-20(32)35-23(7,8)9/h10,13-15H,11-12H2,1-9H3,(H,25,31)(H,26,27,29,32)/t15-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]amino]-5-oxopentanoate?
tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]amino]-5-oxopentanoate has a molecular weight of 495.58 g/mol, XLogP of 3.15, 5 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]-5-[[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]amino]-5-oxopentanoate is sourced from PubChem (CID 57183895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).