[3-[3-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]acetyl]amino]-4-methylphenyl]-1,2,4-oxadiazol-5-yl]methyl acetate

C34H44FN7O7 — CID 66938471

About [3-[3-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]acetyl]amino]-4-methylphenyl]-1,2,4-oxadiazol-5-yl]methyl acetate

[3-[3-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]acetyl]amino]-4-methylphenyl]-1,2,4-oxadiazol-5-yl]methyl acetate (PubChem CID 66938471) has the molecular formula C34H44FN7O7 and a molecular weight of 681.77 g/mol. Its IUPAC name is [3-[3-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]acetyl]amino]-4-methylphenyl]-1,2,4-oxadiazol-5-yl]methyl acetate.

Molecular Properties

• Compound Name: [3-[3-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]acetyl]amino]-4-methylphenyl]-1,2,4-oxadiazol-5-yl]methyl acetate
• PubChem CID: 66938471
• Molecular Formula: C34H44FN7O7
• Molecular Weight: 681.77 g/mol
• Exact Mass: 681.33
• IUPAC Name: [3-[3-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]acetyl]amino]-4-methylphenyl]-1,2,4-oxadiazol-5-yl]methyl acetate
• SMILES: CCN(CCN(C(=O)CNCC(=O)N(C)N1Cc2ccc(F)cc2C1)c1cc(-c2noc(COC(C)=O)n2)ccc1C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C34H44FN7O7/c1-8-40(33(46)48-34(4,5)6)13-14-42(28-16-24(10-9-22(28)2)32-37-29(49-38-32)21-47-23(3)43)31(45)18-36-17-30(44)39(7)41-19-25-11-12-27(35)15-26(25)20-41/h9-12,15-16,36H,8,13-14,17-21H2,1-7H3
• InChIKey: WLZSAXPOEAIBPV-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 150.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.77
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [3-[3-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]acetyl]amino]-4-methylphenyl]-1,2,4-oxadiazol-5-yl]methyl acetate?

The IUPAC name of [3-[3-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]acetyl]amino]-4-methylphenyl]-1,2,4-oxadiazol-5-yl]methyl acetate (CID 66938471) is [3-[3-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]acetyl]amino]-4-methylphenyl]-1,2,4-oxadiazol-5-yl]methyl acetate.

What is the SMILES notation for [3-[3-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]acetyl]amino]-4-methylphenyl]-1,2,4-oxadiazol-5-yl]methyl acetate?

The canonical SMILES for [3-[3-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]acetyl]amino]-4-methylphenyl]-1,2,4-oxadiazol-5-yl]methyl acetate is CCN(CCN(C(=O)CNCC(=O)N(C)N1Cc2ccc(F)cc2C1)c1cc(-c2noc(COC(C)=O)n2)ccc1C)C(=O)OC(C)(C)C.

What is the InChIKey of [3-[3-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]acetyl]amino]-4-methylphenyl]-1,2,4-oxadiazol-5-yl]methyl acetate?

The InChIKey is WLZSAXPOEAIBPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44FN7O7/c1-8-40(33(46)48-34(4,5)6)13-14-42(28-16-24(10-9-22(28)2)32-37-29(49-38-32)21-47-23(3)43)31(45)18-36-17-30(44)39(7)41-19-25-11-12-27(35)15-26(25)20-41/h9-12,15-16,36H,8,13-14,17-21H2,1-7H3.

What are the key properties of [3-[3-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]acetyl]amino]-4-methylphenyl]-1,2,4-oxadiazol-5-yl]methyl acetate?

[3-[3-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]acetyl]amino]-4-methylphenyl]-1,2,4-oxadiazol-5-yl]methyl acetate has a molecular weight of 681.77 g/mol, XLogP of 3.82, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]acetyl]amino]-4-methylphenyl]-1,2,4-oxadiazol-5-yl]methyl acetate is sourced from PubChem (CID 66938471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).