tert-butyl 2-[[2-[2-[[3-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylthiophen-2-yl]amino]-2-oxoethoxy]acetyl]amino]-5-phenylthiophene-3-carboxylate

C34H36N2O7S2 — CID 46211002

IUPACtert-butyl 2-[[2-[2-[[3-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylthiophen-2-yl]amino]-2-oxoethoxy]acetyl]amino]-5-phenylthiophene-3-carboxylate
SMILESCC(C)(C)OC(=O)c1cc(-c2ccccc2)sc1NC(=O)COCC(=O)Nc1sc(-c2ccccc2)cc1C(=O)OC(C)(C)C
InChIInChI=1S/C34H36N2O7S2/c1-33(2,3)42-31(39)23-17-25(21-13-9-7-10-14-21)44-29(23)35-27(37)19-41-20-28(38)36-30-24(32(40)43-34(4,5)6)18-26(45-30)22-15-11-8-12-16-22/h7-18H,19-20H2,1-6H3,(H,35,37)(H,36,38)
InChIKeyGPDPDBLGCGZBIH-UHFFFAOYSA-N
MW648.80 g/mol
LogP7.65
Rot. Bonds10

About tert-butyl 2-[[2-[2-[[3-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylthiophen-2-yl]amino]-2-oxoethoxy]acetyl]amino]-5-phenylthiophene-3-carboxylate

tert-butyl 2-[[2-[2-[[3-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylthiophen-2-yl]amino]-2-oxoethoxy]acetyl]amino]-5-phenylthiophene-3-carboxylate (PubChem CID 46211002) has the molecular formula C34H36N2O7S2 and a molecular weight of 648.80 g/mol. Its IUPAC name is tert-butyl 2-[[2-[2-[[3-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylthiophen-2-yl]amino]-2-oxoethoxy]acetyl]amino]-5-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[2-[2-[[3-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylthiophen-2-yl]amino]-2-oxoethoxy]acetyl]amino]-5-phenylthiophene-3-carboxylate
PubChem CID46211002
Molecular FormulaC34H36N2O7S2
Molecular Weight648.80 g/mol
Exact Mass648.20
IUPAC Nametert-butyl 2-[[2-[2-[[3-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylthiophen-2-yl]amino]-2-oxoethoxy]acetyl]amino]-5-phenylthiophene-3-carboxylate
SMILESCC(C)(C)OC(=O)c1cc(-c2ccccc2)sc1NC(=O)COCC(=O)Nc1sc(-c2ccccc2)cc1C(=O)OC(C)(C)C
InChIInChI=1S/C34H36N2O7S2/c1-33(2,3)42-31(39)23-17-25(21-13-9-7-10-14-21)44-29(23)35-27(37)19-41-20-28(38)36-30-24(32(40)43-34(4,5)6)18-26(45-30)22-15-11-8-12-16-22/h7-18H,19-20H2,1-6H3,(H,35,37)(H,36,38)
InChIKeyGPDPDBLGCGZBIH-UHFFFAOYSA-N
XLogP7.65
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.80
LogP ≤ 57.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl 2-[[2-[2-[[3-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylthiophen-2-yl]amino]-2-oxoethoxy]acetyl]amino]-5-phenylthiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[(2-methoxyacetyl)amino]-5-phenylthiophene-3-carboxylate
CID 733295
ethyl 2-(butanoylamino)-5-phenylthiophene-3-carboxylate
CID 949199
2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-5-phenylthiophene-3-carboxylic acid
CID 28860630
2-[[2-(4-methylphenoxy)acetyl]amino]-5-phenylthiophene-3-carboxylic acid
CID 28860626
2-[[2-(2-methoxyphenoxy)acetyl]amino]-5-phenylthiophene-3-carboxylic acid
CID 28860628
tert-butyl 3-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 171651463
ethyl 5-phenyl-2-[[2-(2-propan-2-ylphenoxy)acetyl]amino]thiophene-3-carboxylate
CID 35569915
ethyl 2-[(5-methoxy-5-oxopentanoyl)amino]-5-phenylthiophene-3-carboxylate
CID 46094676
ethyl 2-[[2-(4-ethylpyridin-1-ium-1-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate
CID 8856806
ethyl 2-[[2-[3-(methylsulfonylcarbamoyl)benzoyl]oxyacetyl]amino]-5-phenylthiophene-3-carboxylate
CID 171651811
5-phenyl-2-[(2-sulfanylacetyl)amino]thiophene-3-carboxamide
CID 87897926
[(2S)-butan-2-yl]-[2-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl]azanium
CID 2097677

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-[2-[[3-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylthiophen-2-yl]amino]-2-oxoethoxy]acetyl]amino]-5-phenylthiophene-3-carboxylate?
The IUPAC name of tert-butyl 2-[[2-[2-[[3-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylthiophen-2-yl]amino]-2-oxoethoxy]acetyl]amino]-5-phenylthiophene-3-carboxylate (CID 46211002) is tert-butyl 2-[[2-[2-[[3-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylthiophen-2-yl]amino]-2-oxoethoxy]acetyl]amino]-5-phenylthiophene-3-carboxylate.
What is the SMILES notation for tert-butyl 2-[[2-[2-[[3-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylthiophen-2-yl]amino]-2-oxoethoxy]acetyl]amino]-5-phenylthiophene-3-carboxylate?
The canonical SMILES for tert-butyl 2-[[2-[2-[[3-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylthiophen-2-yl]amino]-2-oxoethoxy]acetyl]amino]-5-phenylthiophene-3-carboxylate is CC(C)(C)OC(=O)c1cc(-c2ccccc2)sc1NC(=O)COCC(=O)Nc1sc(-c2ccccc2)cc1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[2-[2-[[3-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylthiophen-2-yl]amino]-2-oxoethoxy]acetyl]amino]-5-phenylthiophene-3-carboxylate?
The InChIKey is GPDPDBLGCGZBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N2O7S2/c1-33(2,3)42-31(39)23-17-25(21-13-9-7-10-14-21)44-29(23)35-27(37)19-41-20-28(38)36-30-24(32(40)43-34(4,5)6)18-26(45-30)22-15-11-8-12-16-22/h7-18H,19-20H2,1-6H3,(H,35,37)(H,36,38).
What are the key properties of tert-butyl 2-[[2-[2-[[3-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylthiophen-2-yl]amino]-2-oxoethoxy]acetyl]amino]-5-phenylthiophene-3-carboxylate?
tert-butyl 2-[[2-[2-[[3-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylthiophen-2-yl]amino]-2-oxoethoxy]acetyl]amino]-5-phenylthiophene-3-carboxylate has a molecular weight of 648.80 g/mol, XLogP of 7.65, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-[2-[[3-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylthiophen-2-yl]amino]-2-oxoethoxy]acetyl]amino]-5-phenylthiophene-3-carboxylate is sourced from PubChem (CID 46211002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).