methyl 2-[[2-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)oxyacetyl]amino]-3-methylpentanoate

C28H33N3O6 — CID 18008135

IUPACmethyl 2-[[2-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)oxyacetyl]amino]-3-methylpentanoate
SMILESCCc1c(C(=O)C(N)=O)c2c(OCC(=O)NC(C(=O)OC)C(C)CC)cccc2n1Cc1ccccc1
InChIInChI=1S/C28H33N3O6/c1-5-17(3)25(28(35)36-4)30-22(32)16-37-21-14-10-13-20-23(21)24(26(33)27(29)34)19(6-2)31(20)15-18-11-8-7-9-12-18/h7-14,17,25H,5-6,15-16H2,1-4H3,(H2,29,34)(H,30,32)
InChIKeyUZNNXXRDYPBOMG-UHFFFAOYSA-N
MW507.59 g/mol
LogP3.00
Rot. Bonds12

About methyl 2-[[2-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)oxyacetyl]amino]-3-methylpentanoate

methyl 2-[[2-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)oxyacetyl]amino]-3-methylpentanoate (PubChem CID 18008135) has the molecular formula C28H33N3O6 and a molecular weight of 507.59 g/mol. Its IUPAC name is methyl 2-[[2-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)oxyacetyl]amino]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[[2-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)oxyacetyl]amino]-3-methylpentanoate
PubChem CID18008135
Molecular FormulaC28H33N3O6
Molecular Weight507.59 g/mol
Exact Mass507.24
IUPAC Namemethyl 2-[[2-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)oxyacetyl]amino]-3-methylpentanoate
SMILESCCc1c(C(=O)C(N)=O)c2c(OCC(=O)NC(C(=O)OC)C(C)CC)cccc2n1Cc1ccccc1
InChIInChI=1S/C28H33N3O6/c1-5-17(3)25(28(35)36-4)30-22(32)16-37-21-14-10-13-20-23(21)24(26(33)27(29)34)19(6-2)31(20)15-18-11-8-7-9-12-18/h7-14,17,25H,5-6,15-16H2,1-4H3,(H2,29,34)(H,30,32)
InChIKeyUZNNXXRDYPBOMG-UHFFFAOYSA-N
XLogP3.00
TPSA129.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.59
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (2S)-2-[[2-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)oxyacetyl]amino]butanedioate
CID 59101573
2-[1-benzyl-2-ethyl-4-(2-oxopropoxy)indol-3-yl]-2-oxoacetamide
CID 20592741
2-(6-benzyl-5-ethyl-3-methoxythieno[2,3-b]pyrrol-4-yl)-2-oxoacetamide;2-(6-benzyl-5-ethyl-4-oxamoylthieno[2,3-b]pyrrol-3-yl)oxyacetic acid;methane;methyl (2S,3S)-2-[[2-(6-benzyl-5-ethyl-4-oxamoylthieno[2,3-b]pyrrol-3-yl)oxyacetyl]amino]-3-methylpentanoate
CID 159818975
methyl 2-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)oxy-2-methylpropanoate
CID 10835989
2-(1-benzyl-2-ethyl-4-hydroxyindol-3-yl)-2-oxoacetamide;methyl acetate
CID 174596485
methyl 2-[1-benzyl-3-(C-carbamoyl-N-methylcarbonimidoyl)-2-ethylindol-4-yl]oxyacetate
CID 20637280
2-[1-benzyl-4-[2-[(2-methylphenyl)sulfonylamino]-2-oxoethoxy]-2-(2-methylpropyl)indol-3-yl]-2-oxoacetamide
CID 24951033
dimethyl 2-[2-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)oxyhexadecylamino]propanedioate
CID 70133306
methyl 2-[1-[dideuterio(phenyl)methyl]-3-oxamoyl-2-(2,2,2-trideuterioethyl)indol-4-yl]oxyacetate
CID 56925221
2-[1-benzyl-3-(C-carbamoyl-N-hydroxycarbonimidoyl)-2-ethylindol-4-yl]oxyacetic acid;2-[1-benzyl-3-[(Z)-C-carbamoyl-N-methoxycarbonimidoyl]-2-ethylindol-4-yl]oxyacetic acid
CID 172923558
4-[[2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxyacetyl]sulfamoyl]butanoic acid
CID 58017198
methyl 2-(1-benzyl-2-ethyl-3-oxamoylbenzo[g]indol-4-yl)oxyacetate
CID 10275279

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)oxyacetyl]amino]-3-methylpentanoate?
The IUPAC name of methyl 2-[[2-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)oxyacetyl]amino]-3-methylpentanoate (CID 18008135) is methyl 2-[[2-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)oxyacetyl]amino]-3-methylpentanoate.
What is the SMILES notation for methyl 2-[[2-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)oxyacetyl]amino]-3-methylpentanoate?
The canonical SMILES for methyl 2-[[2-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)oxyacetyl]amino]-3-methylpentanoate is CCc1c(C(=O)C(N)=O)c2c(OCC(=O)NC(C(=O)OC)C(C)CC)cccc2n1Cc1ccccc1.
What is the InChIKey of methyl 2-[[2-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)oxyacetyl]amino]-3-methylpentanoate?
The InChIKey is UZNNXXRDYPBOMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O6/c1-5-17(3)25(28(35)36-4)30-22(32)16-37-21-14-10-13-20-23(21)24(26(33)27(29)34)19(6-2)31(20)15-18-11-8-7-9-12-18/h7-14,17,25H,5-6,15-16H2,1-4H3,(H2,29,34)(H,30,32).
What are the key properties of methyl 2-[[2-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)oxyacetyl]amino]-3-methylpentanoate?
methyl 2-[[2-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)oxyacetyl]amino]-3-methylpentanoate has a molecular weight of 507.59 g/mol, XLogP of 3.00, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)oxyacetyl]amino]-3-methylpentanoate is sourced from PubChem (CID 18008135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).