dimethyl (2S)-2-[[2-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)oxyacetyl]amino]butanedioate

C27H29N3O8 — CID 59101573

IUPACdimethyl (2S)-2-[[2-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)oxyacetyl]amino]butanedioate
SMILESCCc1c(C(=O)C(N)=O)c2c(OCC(=O)N[C@@H](CC(=O)OC)C(=O)OC)cccc2n1Cc1ccccc1
InChIInChI=1S/C27H29N3O8/c1-4-18-24(25(33)26(28)34)23-19(30(18)14-16-9-6-5-7-10-16)11-8-12-20(23)38-15-21(31)29-17(27(35)37-3)13-22(32)36-2/h5-12,17H,4,13-15H2,1-3H3,(H2,28,34)(H,29,31)/t17-/m0/s1
InChIKeyNOZPYBDYEHKHEQ-KRWDZBQOSA-N
MW523.54 g/mol
LogP1.52
Rot. Bonds12

About dimethyl (2S)-2-[[2-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)oxyacetyl]amino]butanedioate

dimethyl (2S)-2-[[2-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)oxyacetyl]amino]butanedioate (PubChem CID 59101573) has the molecular formula C27H29N3O8 and a molecular weight of 523.54 g/mol. Its IUPAC name is dimethyl (2S)-2-[[2-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)oxyacetyl]amino]butanedioate.

Molecular Properties

Compound Namedimethyl (2S)-2-[[2-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)oxyacetyl]amino]butanedioate
PubChem CID59101573
Molecular FormulaC27H29N3O8
Molecular Weight523.54 g/mol
Exact Mass523.20
IUPAC Namedimethyl (2S)-2-[[2-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)oxyacetyl]amino]butanedioate
SMILESCCc1c(C(=O)C(N)=O)c2c(OCC(=O)N[C@@H](CC(=O)OC)C(=O)OC)cccc2n1Cc1ccccc1
InChIInChI=1S/C27H29N3O8/c1-4-18-24(25(33)26(28)34)23-19(30(18)14-16-9-6-5-7-10-16)11-8-12-20(23)38-15-21(31)29-17(27(35)37-3)13-22(32)36-2/h5-12,17H,4,13-15H2,1-3H3,(H2,28,34)(H,29,31)/t17-/m0/s1
InChIKeyNOZPYBDYEHKHEQ-KRWDZBQOSA-N
XLogP1.52
TPSA156.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.54
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[2-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)oxyacetyl]amino]-3-methylpentanoate
CID 18008135
2-[1-benzyl-2-ethyl-4-(2-oxopropoxy)indol-3-yl]-2-oxoacetamide
CID 20592741
methyl 2-[1-benzyl-3-(C-carbamoyl-N-methylcarbonimidoyl)-2-ethylindol-4-yl]oxyacetate
CID 20637280
dimethyl (2R)-2-[[2-[(2-ethyl-3-oxamoyl-1-benzothiophen-4-yl)oxy]acetyl]amino]butanedioate
CID 10114815
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-2-ethyl-3-oxamoylbenzo[g]indol-4-yl)oxyacetate
CID 10275279
methyl 2-[1-[dideuterio(phenyl)methyl]-3-oxamoyl-2-(2,2,2-trideuterioethyl)indol-4-yl]oxyacetate
CID 56925221
dimethyl 2-[2-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)oxyhexadecylamino]propanedioate
CID 70133306
2-[1-benzyl-4-[2-[(2-methylphenyl)sulfonylamino]-2-oxoethoxy]-2-(2-methylpropyl)indol-3-yl]-2-oxoacetamide
CID 24951033
methyl 2-[1-[dideuterio(phenyl)methyl]-3-oxamoyl-2-(1,1,2,2,2-pentadeuterioethyl)indol-4-yl]oxyacetate
CID 56925137
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

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-2-[[2-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)oxyacetyl]amino]butanedioate?
The IUPAC name of dimethyl (2S)-2-[[2-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)oxyacetyl]amino]butanedioate (CID 59101573) is dimethyl (2S)-2-[[2-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)oxyacetyl]amino]butanedioate.
What is the SMILES notation for dimethyl (2S)-2-[[2-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)oxyacetyl]amino]butanedioate?
The canonical SMILES for dimethyl (2S)-2-[[2-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)oxyacetyl]amino]butanedioate is CCc1c(C(=O)C(N)=O)c2c(OCC(=O)N[C@@H](CC(=O)OC)C(=O)OC)cccc2n1Cc1ccccc1.
What is the InChIKey of dimethyl (2S)-2-[[2-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)oxyacetyl]amino]butanedioate?
The InChIKey is NOZPYBDYEHKHEQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H29N3O8/c1-4-18-24(25(33)26(28)34)23-19(30(18)14-16-9-6-5-7-10-16)11-8-12-20(23)38-15-21(31)29-17(27(35)37-3)13-22(32)36-2/h5-12,17H,4,13-15H2,1-3H3,(H2,28,34)(H,29,31)/t17-/m0/s1.
What are the key properties of dimethyl (2S)-2-[[2-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)oxyacetyl]amino]butanedioate?
dimethyl (2S)-2-[[2-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)oxyacetyl]amino]butanedioate has a molecular weight of 523.54 g/mol, XLogP of 1.52, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S)-2-[[2-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)oxyacetyl]amino]butanedioate is sourced from PubChem (CID 59101573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).