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

C35H34FN3O4 — CID 70031219

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

methyl 3-[[2-[(2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl)-[(4-fluorophenyl)methyl]amino]-2-oxoethyl]carbamoylamino]benzoate (PubChem CID 70031219) has the molecular formula C35H34FN3O4 and a molecular weight of 579.67 g/mol. Its IUPAC name is methyl 3-[[2-[(2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl)-[(4-fluorophenyl)methyl]amino]-2-oxoethyl]carbamoylamino]benzoate.

Molecular Properties

• Compound Name: methyl 3-[[2-[(2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl)-[(4-fluorophenyl)methyl]amino]-2-oxoethyl]carbamoylamino]benzoate
• PubChem CID: 70031219
• Molecular Formula: C35H34FN3O4
• Molecular Weight: 579.67 g/mol
• Exact Mass: 579.25
• IUPAC Name: methyl 3-[[2-[(2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl)-[(4-fluorophenyl)methyl]amino]-2-oxoethyl]carbamoylamino]benzoate
• SMILES: COC(=O)c1cccc(NC(=O)NCC(=O)N(Cc2ccc(F)cc2)C2c3ccccc3CCC2Cc2ccccc2)c1
• InChI: InChI=1S/C35H34FN3O4/c1-43-34(41)28-11-7-12-30(21-28)38-35(42)37-22-32(40)39(23-25-14-18-29(36)19-15-25)33-27(20-24-8-3-2-4-9-24)17-16-26-10-5-6-13-31(26)33/h2-15,18-19,21,27,33H,16-17,20,22-23H2,1H3,(H2,37,38,42)
• InChIKey: GPCAXRMRZVVOKF-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.67
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[(2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl)-[(4-fluorophenyl)methyl]amino]-2-oxoethyl]carbamoylamino]benzoate?

The IUPAC name of methyl 3-[[2-[(2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl)-[(4-fluorophenyl)methyl]amino]-2-oxoethyl]carbamoylamino]benzoate (CID 70031219) is methyl 3-[[2-[(2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl)-[(4-fluorophenyl)methyl]amino]-2-oxoethyl]carbamoylamino]benzoate.

What is the SMILES notation for methyl 3-[[2-[(2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl)-[(4-fluorophenyl)methyl]amino]-2-oxoethyl]carbamoylamino]benzoate?

The canonical SMILES for methyl 3-[[2-[(2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl)-[(4-fluorophenyl)methyl]amino]-2-oxoethyl]carbamoylamino]benzoate is COC(=O)c1cccc(NC(=O)NCC(=O)N(Cc2ccc(F)cc2)C2c3ccccc3CCC2Cc2ccccc2)c1.

What is the InChIKey of methyl 3-[[2-[(2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl)-[(4-fluorophenyl)methyl]amino]-2-oxoethyl]carbamoylamino]benzoate?

The InChIKey is GPCAXRMRZVVOKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34FN3O4/c1-43-34(41)28-11-7-12-30(21-28)38-35(42)37-22-32(40)39(23-25-14-18-29(36)19-15-25)33-27(20-24-8-3-2-4-9-24)17-16-26-10-5-6-13-31(26)33/h2-15,18-19,21,27,33H,16-17,20,22-23H2,1H3,(H2,37,38,42).

What are the key properties of methyl 3-[[2-[(2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl)-[(4-fluorophenyl)methyl]amino]-2-oxoethyl]carbamoylamino]benzoate?

methyl 3-[[2-[(2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl)-[(4-fluorophenyl)methyl]amino]-2-oxoethyl]carbamoylamino]benzoate has a molecular weight of 579.67 g/mol, XLogP of 6.31, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[2-[(2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl)-[(4-fluorophenyl)methyl]amino]-2-oxoethyl]carbamoylamino]benzoate is sourced from PubChem (CID 70031219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).