[2-(4-cyclohexylphenyl)-2-oxoethyl] 2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetate

C28H33N3O7 — CID 126010381

IUPAC[2-(4-cyclohexylphenyl)-2-oxoethyl] 2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetate
SMILESO=C(CNC(=O)CNC(=O)OCc1ccccc1)NCC(=O)OCC(=O)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C28H33N3O7/c32-24(23-13-11-22(12-14-23)21-9-5-2-6-10-21)19-37-27(35)17-30-25(33)15-29-26(34)16-31-28(36)38-18-20-7-3-1-4-8-20/h1,3-4,7-8,11-14,21H,2,5-6,9-10,15-19H2,(H,29,34)(H,30,33)(H,31,36)
InChIKeyUTZKKOOOGKEUMK-UHFFFAOYSA-N
MW523.59 g/mol
LogP2.62
Rot. Bonds12

About [2-(4-cyclohexylphenyl)-2-oxoethyl] 2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetate

[2-(4-cyclohexylphenyl)-2-oxoethyl] 2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetate (PubChem CID 126010381) has the molecular formula C28H33N3O7 and a molecular weight of 523.59 g/mol. Its IUPAC name is [2-(4-cyclohexylphenyl)-2-oxoethyl] 2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetate.

Molecular Properties

Compound Name[2-(4-cyclohexylphenyl)-2-oxoethyl] 2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetate
PubChem CID126010381
Molecular FormulaC28H33N3O7
Molecular Weight523.59 g/mol
Exact Mass523.23
IUPAC Name[2-(4-cyclohexylphenyl)-2-oxoethyl] 2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetate
SMILESO=C(CNC(=O)CNC(=O)OCc1ccccc1)NCC(=O)OCC(=O)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C28H33N3O7/c32-24(23-13-11-22(12-14-23)21-9-5-2-6-10-21)19-37-27(35)17-30-25(33)15-29-26(34)16-31-28(36)38-18-20-7-3-1-4-8-20/h1,3-4,7-8,11-14,21H,2,5-6,9-10,15-19H2,(H,29,34)(H,30,33)(H,31,36)
InChIKeyUTZKKOOOGKEUMK-UHFFFAOYSA-N
XLogP2.62
TPSA139.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.59
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [2-(4-cyclohexylphenyl)-2-oxoethyl] 2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetate with MolForge

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Related Compounds

4-O-benzyl 1-O-[2-(4-cyclohexylphenyl)-2-oxoethyl] (2S)-2-(phenylmethoxycarbonylamino)butanedioate
CID 126006536
4-O-benzyl 1-O-[2-(4-cyclohexylphenyl)-2-oxoethyl] (2R)-2-(phenylmethoxycarbonylamino)butanedioate
CID 126006535
benzyl N-[2-[[(2S)-2-cyclohexyl-2-hydroxypropyl]amino]-2-oxoethyl]carbamate
CID 124845856
[2-(4-cyclohexylphenyl)-2-oxoethyl] 2-thiophen-3-ylacetate
CID 23735027
[2-(4-cyclohexylphenyl)-2-oxoethyl] 2,2-diphenylacetate
CID 4993605
benzyl 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetate
CID 100994235
[2-(4-cyclohexylphenyl)-2-oxoethyl] 3-acetamidopropanoate
CID 7197417
[2-(4-cyclohexylphenyl)-2-oxoethyl] (3S)-3-(ethoxycarbonylamino)-3-phenylpropanoate
CID 126009230
methyl 3-[[2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetyl]amino]propanoate
CID 118927964
[2-(4-cyclohexylphenyl)-2-oxoethyl] 2-(2-fluorophenoxy)acetate
CID 23855632
[2-(4-cyclohexylphenyl)-2-oxoethyl] 5-(phenoxymethyl)furan-2-carboxylate
CID 7468729
benzyl N-[2-[(2,6-dihydroxycyclohexyl)amino]-2-oxoethyl]carbamate
CID 13338812

Frequently Asked Questions

What is the IUPAC name of [2-(4-cyclohexylphenyl)-2-oxoethyl] 2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetate?
The IUPAC name of [2-(4-cyclohexylphenyl)-2-oxoethyl] 2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetate (CID 126010381) is [2-(4-cyclohexylphenyl)-2-oxoethyl] 2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetate.
What is the SMILES notation for [2-(4-cyclohexylphenyl)-2-oxoethyl] 2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetate?
The canonical SMILES for [2-(4-cyclohexylphenyl)-2-oxoethyl] 2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetate is O=C(CNC(=O)CNC(=O)OCc1ccccc1)NCC(=O)OCC(=O)c1ccc(C2CCCCC2)cc1.
What is the InChIKey of [2-(4-cyclohexylphenyl)-2-oxoethyl] 2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetate?
The InChIKey is UTZKKOOOGKEUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O7/c32-24(23-13-11-22(12-14-23)21-9-5-2-6-10-21)19-37-27(35)17-30-25(33)15-29-26(34)16-31-28(36)38-18-20-7-3-1-4-8-20/h1,3-4,7-8,11-14,21H,2,5-6,9-10,15-19H2,(H,29,34)(H,30,33)(H,31,36).
What are the key properties of [2-(4-cyclohexylphenyl)-2-oxoethyl] 2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetate?
[2-(4-cyclohexylphenyl)-2-oxoethyl] 2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetate has a molecular weight of 523.59 g/mol, XLogP of 2.62, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-cyclohexylphenyl)-2-oxoethyl] 2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetate is sourced from PubChem (CID 126010381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).