[5-(N'-phenylmethoxycarbonylcarbamimidoyl)-1-benzofuran-2-yl] 2-cyclohexyloxy-2-formamidoacetate

C26H27N3O7 — CID 173320191

IUPAC[5-(N'-phenylmethoxycarbonylcarbamimidoyl)-1-benzofuran-2-yl] 2-cyclohexyloxy-2-formamidoacetate
SMILESNC(=NC(=O)OCc1ccccc1)c1ccc2oc(OC(=O)C(NC=O)OC3CCCCC3)cc2c1
InChIInChI=1S/C26H27N3O7/c27-23(29-26(32)33-15-17-7-3-1-4-8-17)18-11-12-21-19(13-18)14-22(35-21)36-25(31)24(28-16-30)34-20-9-5-2-6-10-20/h1,3-4,7-8,11-14,16,20,24H,2,5-6,9-10,15H2,(H,28,30)(H2,27,29,32)
InChIKeyONUBBOQYCYDQHU-UHFFFAOYSA-N
MW493.52 g/mol
LogP3.80
Rot. Bonds9

About [5-(N'-phenylmethoxycarbonylcarbamimidoyl)-1-benzofuran-2-yl] 2-cyclohexyloxy-2-formamidoacetate

[5-(N'-phenylmethoxycarbonylcarbamimidoyl)-1-benzofuran-2-yl] 2-cyclohexyloxy-2-formamidoacetate (PubChem CID 173320191) has the molecular formula C26H27N3O7 and a molecular weight of 493.52 g/mol. Its IUPAC name is [5-(N'-phenylmethoxycarbonylcarbamimidoyl)-1-benzofuran-2-yl] 2-cyclohexyloxy-2-formamidoacetate.

Molecular Properties

Compound Name[5-(N'-phenylmethoxycarbonylcarbamimidoyl)-1-benzofuran-2-yl] 2-cyclohexyloxy-2-formamidoacetate
PubChem CID173320191
Molecular FormulaC26H27N3O7
Molecular Weight493.52 g/mol
Exact Mass493.18
IUPAC Name[5-(N'-phenylmethoxycarbonylcarbamimidoyl)-1-benzofuran-2-yl] 2-cyclohexyloxy-2-formamidoacetate
SMILESNC(=NC(=O)OCc1ccccc1)c1ccc2oc(OC(=O)C(NC=O)OC3CCCCC3)cc2c1
InChIInChI=1S/C26H27N3O7/c27-23(29-26(32)33-15-17-7-3-1-4-8-17)18-11-12-21-19(13-18)14-22(35-21)36-25(31)24(28-16-30)34-20-9-5-2-6-10-20/h1,3-4,7-8,11-14,16,20,24H,2,5-6,9-10,15H2,(H,28,30)(H2,27,29,32)
InChIKeyONUBBOQYCYDQHU-UHFFFAOYSA-N
XLogP3.80
TPSA142.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.52
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-3-[4-[[5-(N'-phenylmethoxycarbonylcarbamimidoyl)-1-benzofuran-2-carbonyl]amino]phenyl]-2-(trifluoromethylsulfonylamino)propanoate
CID 54533942
ethyl (2S)-3-[4-[[5-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]-1-benzofuran-2-carbonyl]amino]phenyl]-2-(trifluoromethylsulfonylamino)propanoate
CID 162540849
lithium 2-[[4-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]phenyl]methylcarbamoyl]cyclopent-2-ene-1-carboxylate
CID 23698505
2-(N'-phenylmethoxycarbonylcarbamimidoyl)benzoic acid
CID 54000944
benzyl N-[amino-[4-[[[(2R,5R)-5-(cyclohexylamino)-2-methyl-4-oxo-7-phenylheptanoyl]amino]methyl]phenyl]methylidene]carbamate
CID 159773774
4-[4-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]phenoxy]butanoic acid
CID 23371400
benzyl 3-[[3-[[[4-(N'-phenylmethoxycarbonylcarbamimidoyl)benzoyl]amino]methyl]benzoyl]amino]propanoate
CID 54178877
(2S)-2-[[(2S)-2-amino-4-cyclohexyloxy-4-oxobutanoyl]amino]-3-phenylmethoxypropanoic acid
CID 10763089
benzyl (NZ)-N-[amino-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylidene]carbamate
CID 18525446
benzyl N-(3-oxo-1-phenylpropylidene)carbamate
CID 90784447
benzyl 3-[[2-phenyl-3-[[4-(N'-phenylmethoxycarbonylcarbamimidoyl)benzoyl]amino]propanoyl]amino]propanoate
CID 54392113
benzyl carbamate;cyclohexanecarbaldehyde
CID 142103337

Frequently Asked Questions

What is the IUPAC name of [5-(N'-phenylmethoxycarbonylcarbamimidoyl)-1-benzofuran-2-yl] 2-cyclohexyloxy-2-formamidoacetate?
The IUPAC name of [5-(N'-phenylmethoxycarbonylcarbamimidoyl)-1-benzofuran-2-yl] 2-cyclohexyloxy-2-formamidoacetate (CID 173320191) is [5-(N'-phenylmethoxycarbonylcarbamimidoyl)-1-benzofuran-2-yl] 2-cyclohexyloxy-2-formamidoacetate.
What is the SMILES notation for [5-(N'-phenylmethoxycarbonylcarbamimidoyl)-1-benzofuran-2-yl] 2-cyclohexyloxy-2-formamidoacetate?
The canonical SMILES for [5-(N'-phenylmethoxycarbonylcarbamimidoyl)-1-benzofuran-2-yl] 2-cyclohexyloxy-2-formamidoacetate is NC(=NC(=O)OCc1ccccc1)c1ccc2oc(OC(=O)C(NC=O)OC3CCCCC3)cc2c1.
What is the InChIKey of [5-(N'-phenylmethoxycarbonylcarbamimidoyl)-1-benzofuran-2-yl] 2-cyclohexyloxy-2-formamidoacetate?
The InChIKey is ONUBBOQYCYDQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O7/c27-23(29-26(32)33-15-17-7-3-1-4-8-17)18-11-12-21-19(13-18)14-22(35-21)36-25(31)24(28-16-30)34-20-9-5-2-6-10-20/h1,3-4,7-8,11-14,16,20,24H,2,5-6,9-10,15H2,(H,28,30)(H2,27,29,32).
What are the key properties of [5-(N'-phenylmethoxycarbonylcarbamimidoyl)-1-benzofuran-2-yl] 2-cyclohexyloxy-2-formamidoacetate?
[5-(N'-phenylmethoxycarbonylcarbamimidoyl)-1-benzofuran-2-yl] 2-cyclohexyloxy-2-formamidoacetate has a molecular weight of 493.52 g/mol, XLogP of 3.80, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(N'-phenylmethoxycarbonylcarbamimidoyl)-1-benzofuran-2-yl] 2-cyclohexyloxy-2-formamidoacetate is sourced from PubChem (CID 173320191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).