ethyl 3-[[2-[benzyl-[2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl]carbamoylamino]benzoate

C40H41N3O6 — CID 70032434

IUPACethyl 3-[[2-[benzyl-[2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl]carbamoylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)NCC(=O)N(Cc2ccccc2)C2c3ccccc3CCC2C(Cc2ccccc2)C2=COCO2)c1
InChIInChI=1S/C40H41N3O6/c1-2-48-39(45)31-17-11-18-32(23-31)42-40(46)41-24-37(44)43(25-29-14-7-4-8-15-29)38-33-19-10-9-16-30(33)20-21-34(38)35(36-26-47-27-49-36)22-28-12-5-3-6-13-28/h3-19,23,26,34-35,38H,2,20-22,24-25,27H2,1H3,(H2,41,42,46)
InChIKeyWSGBRWOHAXIMIK-UHFFFAOYSA-N
MW659.78 g/mol
LogP7.02
Rot. Bonds12

About ethyl 3-[[2-[benzyl-[2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl]carbamoylamino]benzoate

ethyl 3-[[2-[benzyl-[2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl]carbamoylamino]benzoate (PubChem CID 70032434) has the molecular formula C40H41N3O6 and a molecular weight of 659.78 g/mol. Its IUPAC name is ethyl 3-[[2-[benzyl-[2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl]carbamoylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[2-[benzyl-[2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl]carbamoylamino]benzoate
PubChem CID70032434
Molecular FormulaC40H41N3O6
Molecular Weight659.78 g/mol
Exact Mass659.30
IUPAC Nameethyl 3-[[2-[benzyl-[2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl]carbamoylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)NCC(=O)N(Cc2ccccc2)C2c3ccccc3CCC2C(Cc2ccccc2)C2=COCO2)c1
InChIInChI=1S/C40H41N3O6/c1-2-48-39(45)31-17-11-18-32(23-31)42-40(46)41-24-37(44)43(25-29-14-7-4-8-15-29)38-33-19-10-9-16-30(33)20-21-34(38)35(36-26-47-27-49-36)22-28-12-5-3-6-13-28/h3-19,23,26,34-35,38H,2,20-22,24-25,27H2,1H3,(H2,41,42,46)
InChIKeyWSGBRWOHAXIMIK-UHFFFAOYSA-N
XLogP7.02
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.78
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 3-[[2-[benzyl-[2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl]carbamoylamino]benzoate with MolForge

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Related Compounds

3-[[2-[benzyl-[(1S,2S)-2-[(2-methoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl]carbamoylamino]benzoic acid
CID 70031704
methyl 3-[[2-[[(1S,2R)-2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]-(furan-2-ylmethyl)amino]-2-oxoethyl]carbamoylamino]benzoate
CID 70031052
methyl 3-[[2-[[(1S,2S)-2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]-(1,2-oxazol-5-ylmethyl)amino]-2-oxoethyl]carbamoylamino]benzoate
CID 70031055
3-[[2-[[(1S,2S)-2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]-(1,2-oxazol-5-ylmethyl)amino]-2-oxoethyl]carbamoylamino]benzoic acid
CID 70031209
methyl 3-[3-[2-[benzyl-(2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl]phenyl]benzoate
CID 70013770
ethyl 3-(1-phenylpropylcarbamoylamino)benzoate
CID 3804159
ethyl 3-(3-methylbutylcarbamoylamino)benzoate
CID 47221049
ethyl 3-(3,4-dihydro-2H-chromene-3-carbonylamino)benzoate
CID 134041128
ethyl 3-(2-methylpropylcarbamoylamino)benzoate
CID 47221039
ethyl 3-(propylcarbamoylamino)benzoate
CID 19169955
ethyl 3-[[(2S,5S)-5-benzylpiperidin-2-yl]methylcarbamoylamino]benzoate
CID 22966133
1-[2-[(3-ethoxycarbonylphenyl)carbamoylamino]acetyl]-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid
CID 19968084

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[benzyl-[2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl]carbamoylamino]benzoate?
The IUPAC name of ethyl 3-[[2-[benzyl-[2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl]carbamoylamino]benzoate (CID 70032434) is ethyl 3-[[2-[benzyl-[2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl]carbamoylamino]benzoate.
What is the SMILES notation for ethyl 3-[[2-[benzyl-[2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl]carbamoylamino]benzoate?
The canonical SMILES for ethyl 3-[[2-[benzyl-[2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl]carbamoylamino]benzoate is CCOC(=O)c1cccc(NC(=O)NCC(=O)N(Cc2ccccc2)C2c3ccccc3CCC2C(Cc2ccccc2)C2=COCO2)c1.
What is the InChIKey of ethyl 3-[[2-[benzyl-[2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl]carbamoylamino]benzoate?
The InChIKey is WSGBRWOHAXIMIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41N3O6/c1-2-48-39(45)31-17-11-18-32(23-31)42-40(46)41-24-37(44)43(25-29-14-7-4-8-15-29)38-33-19-10-9-16-30(33)20-21-34(38)35(36-26-47-27-49-36)22-28-12-5-3-6-13-28/h3-19,23,26,34-35,38H,2,20-22,24-25,27H2,1H3,(H2,41,42,46).
What are the key properties of ethyl 3-[[2-[benzyl-[2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl]carbamoylamino]benzoate?
ethyl 3-[[2-[benzyl-[2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl]carbamoylamino]benzoate has a molecular weight of 659.78 g/mol, XLogP of 7.02, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[benzyl-[2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl]carbamoylamino]benzoate is sourced from PubChem (CID 70032434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).