tert-butyl 2-[4-[[5-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]-1-benzofuran-2-carbonyl]amino]cyclohexyl]oxyacetate

C30H35N3O7 — CID 10768996

IUPACtert-butyl 2-[4-[[5-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]-1-benzofuran-2-carbonyl]amino]cyclohexyl]oxyacetate
SMILESCC(C)(C)OC(=O)COC1CCC(NC(=O)c2cc3cc(/C(N)=N\C(=O)OCc4ccccc4)ccc3o2)CC1
InChIInChI=1S/C30H35N3O7/c1-30(2,3)40-26(34)18-37-23-12-10-22(11-13-23)32-28(35)25-16-21-15-20(9-14-24(21)39-25)27(31)33-29(36)38-17-19-7-5-4-6-8-19/h4-9,14-16,22-23H,10-13,17-18H2,1-3H3,(H,32,35)(H2,31,33,36)
InChIKeyPTORCDQKZHRYEI-UHFFFAOYSA-N
MW549.62 g/mol
LogP4.87
Rot. Bonds8

About tert-butyl 2-[4-[[5-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]-1-benzofuran-2-carbonyl]amino]cyclohexyl]oxyacetate

tert-butyl 2-[4-[[5-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]-1-benzofuran-2-carbonyl]amino]cyclohexyl]oxyacetate (PubChem CID 10768996) has the molecular formula C30H35N3O7 and a molecular weight of 549.62 g/mol. Its IUPAC name is tert-butyl 2-[4-[[5-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]-1-benzofuran-2-carbonyl]amino]cyclohexyl]oxyacetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[[5-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]-1-benzofuran-2-carbonyl]amino]cyclohexyl]oxyacetate
PubChem CID10768996
Molecular FormulaC30H35N3O7
Molecular Weight549.62 g/mol
Exact Mass549.25
IUPAC Nametert-butyl 2-[4-[[5-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]-1-benzofuran-2-carbonyl]amino]cyclohexyl]oxyacetate
SMILESCC(C)(C)OC(=O)COC1CCC(NC(=O)c2cc3cc(/C(N)=N\C(=O)OCc4ccccc4)ccc3o2)CC1
InChIInChI=1S/C30H35N3O7/c1-30(2,3)40-26(34)18-37-23-12-10-22(11-13-23)32-28(35)25-16-21-15-20(9-14-24(21)39-25)27(31)33-29(36)38-17-19-7-5-4-6-8-19/h4-9,14-16,22-23H,10-13,17-18H2,1-3H3,(H,32,35)(H2,31,33,36)
InChIKeyPTORCDQKZHRYEI-UHFFFAOYSA-N
XLogP4.87
TPSA142.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.62
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[4-[[5-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]-1-benzofuran-2-carbonyl]amino]cyclohexyl]oxyacetate with MolForge

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Related Compounds

benzyl (NZ)-N-[amino-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylidene]carbamate
CID 18525446
ethyl (2S)-3-[4-[[5-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]-1-benzofuran-2-carbonyl]amino]phenyl]-2-(trifluoromethylsulfonylamino)propanoate
CID 162540849
ethyl (2S)-3-[4-[[5-(N'-phenylmethoxycarbonylcarbamimidoyl)-1-benzofuran-2-carbonyl]amino]phenyl]-2-(trifluoromethylsulfonylamino)propanoate
CID 54533942
[5-(N'-phenylmethoxycarbonylcarbamimidoyl)-1-benzofuran-2-yl] 2-cyclohexyloxy-2-formamidoacetate
CID 173320191
benzyl 2-[(5-methyl-1-benzofuran-2-carbonyl)amino]acetate
CID 60550544
benzyl (NZ)-N-[amino-[3-(methylaminomethyl)phenyl]methylidene]carbamate
CID 58821215
5-chloro-N-cyclooctyl-1-benzofuran-2-carboxamide
CID 71662787
benzyl 2-(hydroxymethyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-1-carboxylate
CID 73323760
tert-butyl 2-[1-[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]piperidin-4-yl]oxyacetate
CID 54546036
benzyl 3-[[3-[[[4-(N'-phenylmethoxycarbonylcarbamimidoyl)benzoyl]amino]methyl]benzoyl]amino]propanoate
CID 54178877
tert-butyl (2S,3S)-2-[(2-ethoxycarbonyl-1-benzofuran-5-yl)carbamoyl]-3-phenylmethoxypyrrolidine-1-carboxylate
CID 140681314
tert-butyl 3-[3-oxo-7-[[4-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]benzoyl]amino]-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]propanoate
CID 23291027

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[5-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]-1-benzofuran-2-carbonyl]amino]cyclohexyl]oxyacetate?
The IUPAC name of tert-butyl 2-[4-[[5-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]-1-benzofuran-2-carbonyl]amino]cyclohexyl]oxyacetate (CID 10768996) is tert-butyl 2-[4-[[5-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]-1-benzofuran-2-carbonyl]amino]cyclohexyl]oxyacetate.
What is the SMILES notation for tert-butyl 2-[4-[[5-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]-1-benzofuran-2-carbonyl]amino]cyclohexyl]oxyacetate?
The canonical SMILES for tert-butyl 2-[4-[[5-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]-1-benzofuran-2-carbonyl]amino]cyclohexyl]oxyacetate is CC(C)(C)OC(=O)COC1CCC(NC(=O)c2cc3cc(/C(N)=N\C(=O)OCc4ccccc4)ccc3o2)CC1.
What is the InChIKey of tert-butyl 2-[4-[[5-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]-1-benzofuran-2-carbonyl]amino]cyclohexyl]oxyacetate?
The InChIKey is PTORCDQKZHRYEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O7/c1-30(2,3)40-26(34)18-37-23-12-10-22(11-13-23)32-28(35)25-16-21-15-20(9-14-24(21)39-25)27(31)33-29(36)38-17-19-7-5-4-6-8-19/h4-9,14-16,22-23H,10-13,17-18H2,1-3H3,(H,32,35)(H2,31,33,36).
What are the key properties of tert-butyl 2-[4-[[5-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]-1-benzofuran-2-carbonyl]amino]cyclohexyl]oxyacetate?
tert-butyl 2-[4-[[5-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]-1-benzofuran-2-carbonyl]amino]cyclohexyl]oxyacetate has a molecular weight of 549.62 g/mol, XLogP of 4.87, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[5-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]-1-benzofuran-2-carbonyl]amino]cyclohexyl]oxyacetate is sourced from PubChem (CID 10768996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).