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

C36H36FN3O4 — CID 70033877

IUPACethyl 3-[[2-[benzyl-[2-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl]carbamoylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)NCC(=O)N(Cc2ccccc2)C2c3ccccc3CCC2Cc2ccc(F)cc2)c1
InChIInChI=1S/C36H36FN3O4/c1-2-44-35(42)29-12-8-13-31(22-29)39-36(43)38-23-33(41)40(24-26-9-4-3-5-10-26)34-28(21-25-15-19-30(37)20-16-25)18-17-27-11-6-7-14-32(27)34/h3-16,19-20,22,28,34H,2,17-18,21,23-24H2,1H3,(H2,38,39,43)
InChIKeyDCEIUBPIWYFSAU-UHFFFAOYSA-N
MW593.70 g/mol
LogP6.70
Rot. Bonds10

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

ethyl 3-[[2-[benzyl-[2-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl]carbamoylamino]benzoate (PubChem CID 70033877) has the molecular formula C36H36FN3O4 and a molecular weight of 593.70 g/mol. Its IUPAC name is ethyl 3-[[2-[benzyl-[2-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl]carbamoylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[2-[benzyl-[2-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl]carbamoylamino]benzoate
PubChem CID70033877
Molecular FormulaC36H36FN3O4
Molecular Weight593.70 g/mol
Exact Mass593.27
IUPAC Nameethyl 3-[[2-[benzyl-[2-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl]carbamoylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)NCC(=O)N(Cc2ccccc2)C2c3ccccc3CCC2Cc2ccc(F)cc2)c1
InChIInChI=1S/C36H36FN3O4/c1-2-44-35(42)29-12-8-13-31(22-29)39-36(43)38-23-33(41)40(24-26-9-4-3-5-10-26)34-28(21-25-15-19-30(37)20-16-25)18-17-27-11-6-7-14-32(27)34/h3-16,19-20,22,28,34H,2,17-18,21,23-24H2,1H3,(H2,38,39,43)
InChIKeyDCEIUBPIWYFSAU-UHFFFAOYSA-N
XLogP6.70
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.70
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[benzyl-[2-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl]carbamoylamino]benzoate?
The IUPAC name of ethyl 3-[[2-[benzyl-[2-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl]carbamoylamino]benzoate (CID 70033877) is ethyl 3-[[2-[benzyl-[2-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl]carbamoylamino]benzoate.
What is the SMILES notation for ethyl 3-[[2-[benzyl-[2-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl]carbamoylamino]benzoate?
The canonical SMILES for ethyl 3-[[2-[benzyl-[2-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl]carbamoylamino]benzoate is CCOC(=O)c1cccc(NC(=O)NCC(=O)N(Cc2ccccc2)C2c3ccccc3CCC2Cc2ccc(F)cc2)c1.
What is the InChIKey of ethyl 3-[[2-[benzyl-[2-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl]carbamoylamino]benzoate?
The InChIKey is DCEIUBPIWYFSAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36FN3O4/c1-2-44-35(42)29-12-8-13-31(22-29)39-36(43)38-23-33(41)40(24-26-9-4-3-5-10-26)34-28(21-25-15-19-30(37)20-16-25)18-17-27-11-6-7-14-32(27)34/h3-16,19-20,22,28,34H,2,17-18,21,23-24H2,1H3,(H2,38,39,43).
What are the key properties of ethyl 3-[[2-[benzyl-[2-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl]carbamoylamino]benzoate?
ethyl 3-[[2-[benzyl-[2-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl]carbamoylamino]benzoate has a molecular weight of 593.70 g/mol, XLogP of 6.70, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[benzyl-[2-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl]carbamoylamino]benzoate is sourced from PubChem (CID 70033877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).