tert-butyl (2S,5R)-5-(cyanomethyl)-5-[[2-oxo-3-[N'-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]carbamimidoyl]-1H-pyridin-4-yl]iminomethyl]oxane-2-carboxylate

C29H31F3N6O5 — CID 144713227

IUPACtert-butyl (2S,5R)-5-(cyanomethyl)-5-[[2-oxo-3-[N'-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]carbamimidoyl]-1H-pyridin-4-yl]iminomethyl]oxane-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CC[C@](/C=N/c2cc[nH]c(=O)c2/C(N)=N/c2ccc3c(c2)CN(CC(F)(F)F)C3=O)(CC#N)CO1
InChIInChI=1S/C29H31F3N6O5/c1-27(2,3)43-26(41)21-6-8-28(9-10-33,16-42-21)14-36-20-7-11-35-24(39)22(20)23(34)37-18-4-5-19-17(12-18)13-38(25(19)40)15-29(30,31)32/h4-5,7,11-12,14,21H,6,8-9,13,15-16H2,1-3H3,(H2,34,37)(H,35,39)/b36-14+/t21-,28+/m0/s1
InChIKeyWQPMDCGNYDSXCF-JHTKGYNCSA-N
MW600.60 g/mol
LogP4.05
Rot. Bonds7

About tert-butyl (2S,5R)-5-(cyanomethyl)-5-[[2-oxo-3-[N'-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]carbamimidoyl]-1H-pyridin-4-yl]iminomethyl]oxane-2-carboxylate

tert-butyl (2S,5R)-5-(cyanomethyl)-5-[[2-oxo-3-[N'-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]carbamimidoyl]-1H-pyridin-4-yl]iminomethyl]oxane-2-carboxylate (PubChem CID 144713227) has the molecular formula C29H31F3N6O5 and a molecular weight of 600.60 g/mol. Its IUPAC name is tert-butyl (2S,5R)-5-(cyanomethyl)-5-[[2-oxo-3-[N'-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]carbamimidoyl]-1H-pyridin-4-yl]iminomethyl]oxane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5R)-5-(cyanomethyl)-5-[[2-oxo-3-[N'-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]carbamimidoyl]-1H-pyridin-4-yl]iminomethyl]oxane-2-carboxylate
PubChem CID144713227
Molecular FormulaC29H31F3N6O5
Molecular Weight600.60 g/mol
Exact Mass600.23
IUPAC Nametert-butyl (2S,5R)-5-(cyanomethyl)-5-[[2-oxo-3-[N'-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]carbamimidoyl]-1H-pyridin-4-yl]iminomethyl]oxane-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CC[C@](/C=N/c2cc[nH]c(=O)c2/C(N)=N/c2ccc3c(c2)CN(CC(F)(F)F)C3=O)(CC#N)CO1
InChIInChI=1S/C29H31F3N6O5/c1-27(2,3)43-26(41)21-6-8-28(9-10-33,16-42-21)14-36-20-7-11-35-24(39)22(20)23(34)37-18-4-5-19-17(12-18)13-38(25(19)40)15-29(30,31)32/h4-5,7,11-12,14,21H,6,8-9,13,15-16H2,1-3H3,(H2,34,37)(H,35,39)/b36-14+/t21-,28+/m0/s1
InChIKeyWQPMDCGNYDSXCF-JHTKGYNCSA-N
XLogP4.05
TPSA163.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.60
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl (2S,5R)-5-(cyanomethyl)-5-[[2-oxo-3-[N'-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]carbamimidoyl]-1H-pyridin-4-yl]iminomethyl]oxane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5R)-5-(cyanomethyl)-5-[[2-oxo-3-[N'-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]carbamimidoyl]-1H-pyridin-4-yl]iminomethyl]oxane-2-carboxylate?
The IUPAC name of tert-butyl (2S,5R)-5-(cyanomethyl)-5-[[2-oxo-3-[N'-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]carbamimidoyl]-1H-pyridin-4-yl]iminomethyl]oxane-2-carboxylate (CID 144713227) is tert-butyl (2S,5R)-5-(cyanomethyl)-5-[[2-oxo-3-[N'-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]carbamimidoyl]-1H-pyridin-4-yl]iminomethyl]oxane-2-carboxylate.
What is the SMILES notation for tert-butyl (2S,5R)-5-(cyanomethyl)-5-[[2-oxo-3-[N'-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]carbamimidoyl]-1H-pyridin-4-yl]iminomethyl]oxane-2-carboxylate?
The canonical SMILES for tert-butyl (2S,5R)-5-(cyanomethyl)-5-[[2-oxo-3-[N'-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]carbamimidoyl]-1H-pyridin-4-yl]iminomethyl]oxane-2-carboxylate is CC(C)(C)OC(=O)[C@@H]1CC[C@](/C=N/c2cc[nH]c(=O)c2/C(N)=N/c2ccc3c(c2)CN(CC(F)(F)F)C3=O)(CC#N)CO1.
What is the InChIKey of tert-butyl (2S,5R)-5-(cyanomethyl)-5-[[2-oxo-3-[N'-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]carbamimidoyl]-1H-pyridin-4-yl]iminomethyl]oxane-2-carboxylate?
The InChIKey is WQPMDCGNYDSXCF-JHTKGYNCSA-N. The full InChI is InChI=1S/C29H31F3N6O5/c1-27(2,3)43-26(41)21-6-8-28(9-10-33,16-42-21)14-36-20-7-11-35-24(39)22(20)23(34)37-18-4-5-19-17(12-18)13-38(25(19)40)15-29(30,31)32/h4-5,7,11-12,14,21H,6,8-9,13,15-16H2,1-3H3,(H2,34,37)(H,35,39)/b36-14+/t21-,28+/m0/s1.
What are the key properties of tert-butyl (2S,5R)-5-(cyanomethyl)-5-[[2-oxo-3-[N'-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]carbamimidoyl]-1H-pyridin-4-yl]iminomethyl]oxane-2-carboxylate?
tert-butyl (2S,5R)-5-(cyanomethyl)-5-[[2-oxo-3-[N'-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]carbamimidoyl]-1H-pyridin-4-yl]iminomethyl]oxane-2-carboxylate has a molecular weight of 600.60 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5R)-5-(cyanomethyl)-5-[[2-oxo-3-[N'-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]carbamimidoyl]-1H-pyridin-4-yl]iminomethyl]oxane-2-carboxylate is sourced from PubChem (CID 144713227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).