acetyl acetate;2-(2-azidoethoxy)ethylazanium;(4R)-4-benzyl-1,3-oxazolidine-2,5-dione;tert-butyl (3S)-3-[[(2S)-2-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]-4-[2-(2-azidoethoxy)ethylamino]-4-oxobutanoate;tert-butyl 2-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]acetate;(4S)-4-[(4-phenylmethoxyphenyl)methyl]-1,3-oxazolidine-2,5-dione;2,2,2-trifluoroacetate

C85H103F3N14O26 — CID 157206548

About acetyl acetate;2-(2-azidoethoxy)ethylazanium;(4R)-4-benzyl-1,3-oxazolidine-2,5-dione;tert-butyl (3S)-3-[[(2S)-2-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]-4-[2-(2-azidoethoxy)ethylamino]-4-oxobutanoate;tert-butyl 2-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]acetate;(4S)-4-[(4-phenylmethoxyphenyl)methyl]-1,3-oxazolidine-2,5-dione;2,2,2-trifluoroacetate

acetyl acetate;2-(2-azidoethoxy)ethylazanium;(4R)-4-benzyl-1,3-oxazolidine-2,5-dione;tert-butyl (3S)-3-[[(2S)-2-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]-4-[2-(2-azidoethoxy)ethylamino]-4-oxobutanoate;tert-butyl 2-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]acetate;(4S)-4-[(4-phenylmethoxyphenyl)methyl]-1,3-oxazolidine-2,5-dione;2,2,2-trifluoroacetate (PubChem CID 157206548) has the molecular formula C85H103F3N14O26 and a molecular weight of 1793.82 g/mol. Its IUPAC name is acetyl acetate;2-(2-azidoethoxy)ethylazanium;(4R)-4-benzyl-1,3-oxazolidine-2,5-dione;tert-butyl (3S)-3-[[(2S)-2-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]-4-[2-(2-azidoethoxy)ethylamino]-4-oxobutanoate;tert-butyl 2-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]acetate;(4S)-4-[(4-phenylmethoxyphenyl)methyl]-1,3-oxazolidine-2,5-dione;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: acetyl acetate;2-(2-azidoethoxy)ethylazanium;(4R)-4-benzyl-1,3-oxazolidine-2,5-dione;tert-butyl (3S)-3-[[(2S)-2-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]-4-[2-(2-azidoethoxy)ethylamino]-4-oxobutanoate;tert-butyl 2-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]acetate;(4S)-4-[(4-phenylmethoxyphenyl)methyl]-1,3-oxazolidine-2,5-dione;2,2,2-trifluoroacetate
• PubChem CID: 157206548
• Molecular Formula: C85H103F3N14O26
• Molecular Weight: 1793.82 g/mol
• Exact Mass: 1792.71
• IUPAC Name: acetyl acetate;2-(2-azidoethoxy)ethylazanium;(4R)-4-benzyl-1,3-oxazolidine-2,5-dione;tert-butyl (3S)-3-[[(2S)-2-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]-4-[2-(2-azidoethoxy)ethylamino]-4-oxobutanoate;tert-butyl 2-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]acetate;(4S)-4-[(4-phenylmethoxyphenyl)methyl]-1,3-oxazolidine-2,5-dione;2,2,2-trifluoroacetate
• SMILES: CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)NCCOCCN=[N+]=[N-].CC(=O)OC(C)=O.CC(C)(C)OC(=O)C[C@@H]1NC(=O)OC1=O.O=C([O-])C(F)(F)F.O=C1N[C@@H](Cc2ccc(OCc3ccccc3)cc2)C(=O)O1.O=C1N[C@H](Cc2ccccc2)C(=O)O1.[N-]=[N+]=NCCOCC[NH3+]
• InChI: InChI=1S/C39H49N7O8.C17H15NO4.C10H9NO3.C9H13NO5.C4H10N4O.C4H6O3.C2HF3O2/c1-27(47)43-32(23-28-11-7-5-8-12-28)37(50)44-33(24-29-15-17-31(18-16-29)53-26-30-13-9-6-10-14-30)38(51)45-34(25-35(48)54-39(2,3)4)36(49)41-19-21-52-22-20-42-46-40;19-16-15(18-17(20)22-16)10-12-6-8-14(9-7-12)21-11-13-4-2-1-3-5-13;12-9-8(11-10(13)14-9)6-7-4-2-1-3-5-7;1-9(2,3)15-6(11)4-5-7(12)14-8(13)10-5;5-1-3-9-4-2-7-8-6;1-3(5)7-4(2)6;3-2(4,5)1(6)7/h5-18,32-34H,19-26H2,1-4H3,(H,41,49)(H,43,47)(H,44,50)(H,45,51);1-9,15H,10-11H2,(H,18,20);1-5,8H,6H2,(H,11,13);5H,4H2,1-3H3,(H,10,13);1-5H2;1-2H3;(H,6,7)/t32-,33+,34+;15-;8-;5-;;;/m1010.../s1
• InChIKey: DDCZAPLYBSZZOV-QNHRASIGSA-N
• XLogP: 6.31
• TPSA: 580.78 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 28
• Rotatable Bonds: 35
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1793.82
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetyl acetate;2-(2-azidoethoxy)ethylazanium;(4R)-4-benzyl-1,3-oxazolidine-2,5-dione;tert-butyl (3S)-3-[[(2S)-2-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]-4-[2-(2-azidoethoxy)ethylamino]-4-oxobutanoate;tert-butyl 2-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]acetate;(4S)-4-[(4-phenylmethoxyphenyl)methyl]-1,3-oxazolidine-2,5-dione;2,2,2-trifluoroacetate?

The IUPAC name of acetyl acetate;2-(2-azidoethoxy)ethylazanium;(4R)-4-benzyl-1,3-oxazolidine-2,5-dione;tert-butyl (3S)-3-[[(2S)-2-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]-4-[2-(2-azidoethoxy)ethylamino]-4-oxobutanoate;tert-butyl 2-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]acetate;(4S)-4-[(4-phenylmethoxyphenyl)methyl]-1,3-oxazolidine-2,5-dione;2,2,2-trifluoroacetate (CID 157206548) is acetyl acetate;2-(2-azidoethoxy)ethylazanium;(4R)-4-benzyl-1,3-oxazolidine-2,5-dione;tert-butyl (3S)-3-[[(2S)-2-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]-4-[2-(2-azidoethoxy)ethylamino]-4-oxobutanoate;tert-butyl 2-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]acetate;(4S)-4-[(4-phenylmethoxyphenyl)methyl]-1,3-oxazolidine-2,5-dione;2,2,2-trifluoroacetate.

What is the SMILES notation for acetyl acetate;2-(2-azidoethoxy)ethylazanium;(4R)-4-benzyl-1,3-oxazolidine-2,5-dione;tert-butyl (3S)-3-[[(2S)-2-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]-4-[2-(2-azidoethoxy)ethylamino]-4-oxobutanoate;tert-butyl 2-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]acetate;(4S)-4-[(4-phenylmethoxyphenyl)methyl]-1,3-oxazolidine-2,5-dione;2,2,2-trifluoroacetate?

The canonical SMILES for acetyl acetate;2-(2-azidoethoxy)ethylazanium;(4R)-4-benzyl-1,3-oxazolidine-2,5-dione;tert-butyl (3S)-3-[[(2S)-2-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]-4-[2-(2-azidoethoxy)ethylamino]-4-oxobutanoate;tert-butyl 2-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]acetate;(4S)-4-[(4-phenylmethoxyphenyl)methyl]-1,3-oxazolidine-2,5-dione;2,2,2-trifluoroacetate is CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)NCCOCCN=[N+]=[N-].CC(=O)OC(C)=O.CC(C)(C)OC(=O)C[C@@H]1NC(=O)OC1=O.O=C([O-])C(F)(F)F.O=C1N[C@@H](Cc2ccc(OCc3ccccc3)cc2)C(=O)O1.O=C1N[C@H](Cc2ccccc2)C(=O)O1.[N-]=[N+]=NCCOCC[NH3+].

What is the InChIKey of acetyl acetate;2-(2-azidoethoxy)ethylazanium;(4R)-4-benzyl-1,3-oxazolidine-2,5-dione;tert-butyl (3S)-3-[[(2S)-2-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]-4-[2-(2-azidoethoxy)ethylamino]-4-oxobutanoate;tert-butyl 2-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]acetate;(4S)-4-[(4-phenylmethoxyphenyl)methyl]-1,3-oxazolidine-2,5-dione;2,2,2-trifluoroacetate?

The InChIKey is DDCZAPLYBSZZOV-QNHRASIGSA-N. The full InChI is InChI=1S/C39H49N7O8.C17H15NO4.C10H9NO3.C9H13NO5.C4H10N4O.C4H6O3.C2HF3O2/c1-27(47)43-32(23-28-11-7-5-8-12-28)37(50)44-33(24-29-15-17-31(18-16-29)53-26-30-13-9-6-10-14-30)38(51)45-34(25-35(48)54-39(2,3)4)36(49)41-19-21-52-22-20-42-46-40;19-16-15(18-17(20)22-16)10-12-6-8-14(9-7-12)21-11-13-4-2-1-3-5-13;12-9-8(11-10(13)14-9)6-7-4-2-1-3-5-7;1-9(2,3)15-6(11)4-5-7(12)14-8(13)10-5;5-1-3-9-4-2-7-8-6;1-3(5)7-4(2)6;3-2(4,5)1(6)7/h5-18,32-34H,19-26H2,1-4H3,(H,41,49)(H,43,47)(H,44,50)(H,45,51);1-9,15H,10-11H2,(H,18,20);1-5,8H,6H2,(H,11,13);5H,4H2,1-3H3,(H,10,13);1-5H2;1-2H3;(H,6,7)/t32-,33+,34+;15-;8-;5-;;;/m1010.../s1.

What are the key properties of acetyl acetate;2-(2-azidoethoxy)ethylazanium;(4R)-4-benzyl-1,3-oxazolidine-2,5-dione;tert-butyl (3S)-3-[[(2S)-2-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]-4-[2-(2-azidoethoxy)ethylamino]-4-oxobutanoate;tert-butyl 2-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]acetate;(4S)-4-[(4-phenylmethoxyphenyl)methyl]-1,3-oxazolidine-2,5-dione;2,2,2-trifluoroacetate?

acetyl acetate;2-(2-azidoethoxy)ethylazanium;(4R)-4-benzyl-1,3-oxazolidine-2,5-dione;tert-butyl (3S)-3-[[(2S)-2-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]-4-[2-(2-azidoethoxy)ethylamino]-4-oxobutanoate;tert-butyl 2-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]acetate;(4S)-4-[(4-phenylmethoxyphenyl)methyl]-1,3-oxazolidine-2,5-dione;2,2,2-trifluoroacetate has a molecular weight of 1793.82 g/mol, XLogP of 6.31, 35 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for acetyl acetate;2-(2-azidoethoxy)ethylazanium;(4R)-4-benzyl-1,3-oxazolidine-2,5-dione;tert-butyl (3S)-3-[[(2S)-2-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]-4-[2-(2-azidoethoxy)ethylamino]-4-oxobutanoate;tert-butyl 2-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]acetate;(4S)-4-[(4-phenylmethoxyphenyl)methyl]-1,3-oxazolidine-2,5-dione;2,2,2-trifluoroacetate is sourced from PubChem (CID 157206548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).