acetyl acetate;2-(2-azidoethoxy)ethylazanium;benzyl 5-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]pentanoate;tert-butyl (3S,6R)-3-[2-(2-azidoethoxy)ethylcarbamoyl]-8-methyl-5-oxo-6-[[(2R)-4-oxo-2-[3-(phenylmethoxycarbonylamino)propyl]pentanoyl]amino]nonanoate;tert-butyl 2-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]acetate;2,2-difluoroacetate;(4R)-4-(2-methylpropyl)-1,3-oxazolidine-2,5-dione

C76H113F2N13O28 — CID 162278187

About acetyl acetate;2-(2-azidoethoxy)ethylazanium;benzyl 5-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]pentanoate;tert-butyl (3S,6R)-3-[2-(2-azidoethoxy)ethylcarbamoyl]-8-methyl-5-oxo-6-[[(2R)-4-oxo-2-[3-(phenylmethoxycarbonylamino)propyl]pentanoyl]amino]nonanoate;tert-butyl 2-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]acetate;2,2-difluoroacetate;(4R)-4-(2-methylpropyl)-1,3-oxazolidine-2,5-dione

acetyl acetate;2-(2-azidoethoxy)ethylazanium;benzyl 5-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]pentanoate;tert-butyl (3S,6R)-3-[2-(2-azidoethoxy)ethylcarbamoyl]-8-methyl-5-oxo-6-[[(2R)-4-oxo-2-[3-(phenylmethoxycarbonylamino)propyl]pentanoyl]amino]nonanoate;tert-butyl 2-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]acetate;2,2-difluoroacetate;(4R)-4-(2-methylpropyl)-1,3-oxazolidine-2,5-dione (PubChem CID 162278187) has the molecular formula C76H113F2N13O28 and a molecular weight of 1694.80 g/mol. Its IUPAC name is acetyl acetate;2-(2-azidoethoxy)ethylazanium;benzyl 5-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]pentanoate;tert-butyl (3S,6R)-3-[2-(2-azidoethoxy)ethylcarbamoyl]-8-methyl-5-oxo-6-[[(2R)-4-oxo-2-[3-(phenylmethoxycarbonylamino)propyl]pentanoyl]amino]nonanoate;tert-butyl 2-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]acetate;2,2-difluoroacetate;(4R)-4-(2-methylpropyl)-1,3-oxazolidine-2,5-dione.

Molecular Properties

• Compound Name: acetyl acetate;2-(2-azidoethoxy)ethylazanium;benzyl 5-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]pentanoate;tert-butyl (3S,6R)-3-[2-(2-azidoethoxy)ethylcarbamoyl]-8-methyl-5-oxo-6-[[(2R)-4-oxo-2-[3-(phenylmethoxycarbonylamino)propyl]pentanoyl]amino]nonanoate;tert-butyl 2-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]acetate;2,2-difluoroacetate;(4R)-4-(2-methylpropyl)-1,3-oxazolidine-2,5-dione
• PubChem CID: 162278187
• Molecular Formula: C76H113F2N13O28
• Molecular Weight: 1694.80 g/mol
• Exact Mass: 1693.78
• IUPAC Name: acetyl acetate;2-(2-azidoethoxy)ethylazanium;benzyl 5-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]pentanoate;tert-butyl (3S,6R)-3-[2-(2-azidoethoxy)ethylcarbamoyl]-8-methyl-5-oxo-6-[[(2R)-4-oxo-2-[3-(phenylmethoxycarbonylamino)propyl]pentanoyl]amino]nonanoate;tert-butyl 2-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]acetate;2,2-difluoroacetate;(4R)-4-(2-methylpropyl)-1,3-oxazolidine-2,5-dione
• SMILES: CC(=O)CC(CCCNC(=O)OCc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)C[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.CC(C)C[C@H]1NC(=O)OC1=O.O=C(CCCC[C@@H]1NC(=O)OC1=O)OCc1ccccc1.O=C([O-])C(F)F.[N-]=[N+]=NCCOCC[NH3+]
• InChI: InChI=1S/C35H54N6O9.C15H17NO5.C9H13NO5.C7H11NO3.C4H10N4O.C4H6O3.C2H2F2O2/c1-24(2)19-29(30(43)21-28(22-31(44)50-35(4,5)6)32(45)37-15-17-48-18-16-39-41-36)40-33(46)27(20-25(3)42)13-10-14-38-34(47)49-23-26-11-8-7-9-12-26;17-13(20-10-11-6-2-1-3-7-11)9-5-4-8-12-14(18)21-15(19)16-12;1-9(2,3)15-6(11)4-5-7(12)14-8(13)10-5;1-4(2)3-5-6(9)11-7(10)8-5;5-1-3-9-4-2-7-8-6;1-3(5)7-4(2)6;3-1(4)2(5)6/h7-9,11-12,24,27-29H,10,13-23H2,1-6H3,(H,37,45)(H,38,47)(H,40,46);1-3,6-7,12H,4-5,8-10H2,(H,16,19);5H,4H2,1-3H3,(H,10,13);4-5H,3H2,1-2H3,(H,8,10);1-5H2;1-2H3;1H,(H,5,6)/t27?,28-,29+;12-;2*5-;;;/m0001.../s1
• InChIKey: NBVLMIPKSQMBMT-DSPDNQQESA-N
• XLogP: 6.17
• TPSA: 602.89 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 30
• Rotatable Bonds: 41
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1694.80
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	30

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;benzyl 5-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]pentanoate;tert-butyl (3S,6R)-3-[2-(2-azidoethoxy)ethylcarbamoyl]-8-methyl-5-oxo-6-[[(2R)-4-oxo-2-[3-(phenylmethoxycarbonylamino)propyl]pentanoyl]amino]nonanoate;tert-butyl 2-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]acetate;2,2-difluoroacetate;(4R)-4-(2-methylpropyl)-1,3-oxazolidine-2,5-dione?

The IUPAC name of acetyl acetate;2-(2-azidoethoxy)ethylazanium;benzyl 5-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]pentanoate;tert-butyl (3S,6R)-3-[2-(2-azidoethoxy)ethylcarbamoyl]-8-methyl-5-oxo-6-[[(2R)-4-oxo-2-[3-(phenylmethoxycarbonylamino)propyl]pentanoyl]amino]nonanoate;tert-butyl 2-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]acetate;2,2-difluoroacetate;(4R)-4-(2-methylpropyl)-1,3-oxazolidine-2,5-dione (CID 162278187) is acetyl acetate;2-(2-azidoethoxy)ethylazanium;benzyl 5-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]pentanoate;tert-butyl (3S,6R)-3-[2-(2-azidoethoxy)ethylcarbamoyl]-8-methyl-5-oxo-6-[[(2R)-4-oxo-2-[3-(phenylmethoxycarbonylamino)propyl]pentanoyl]amino]nonanoate;tert-butyl 2-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]acetate;2,2-difluoroacetate;(4R)-4-(2-methylpropyl)-1,3-oxazolidine-2,5-dione.

What is the SMILES notation for acetyl acetate;2-(2-azidoethoxy)ethylazanium;benzyl 5-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]pentanoate;tert-butyl (3S,6R)-3-[2-(2-azidoethoxy)ethylcarbamoyl]-8-methyl-5-oxo-6-[[(2R)-4-oxo-2-[3-(phenylmethoxycarbonylamino)propyl]pentanoyl]amino]nonanoate;tert-butyl 2-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]acetate;2,2-difluoroacetate;(4R)-4-(2-methylpropyl)-1,3-oxazolidine-2,5-dione?

The canonical SMILES for acetyl acetate;2-(2-azidoethoxy)ethylazanium;benzyl 5-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]pentanoate;tert-butyl (3S,6R)-3-[2-(2-azidoethoxy)ethylcarbamoyl]-8-methyl-5-oxo-6-[[(2R)-4-oxo-2-[3-(phenylmethoxycarbonylamino)propyl]pentanoyl]amino]nonanoate;tert-butyl 2-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]acetate;2,2-difluoroacetate;(4R)-4-(2-methylpropyl)-1,3-oxazolidine-2,5-dione is CC(=O)CC(CCCNC(=O)OCc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)C[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.CC(C)C[C@H]1NC(=O)OC1=O.O=C(CCCC[C@@H]1NC(=O)OC1=O)OCc1ccccc1.O=C([O-])C(F)F.[N-]=[N+]=NCCOCC[NH3+].

What is the InChIKey of acetyl acetate;2-(2-azidoethoxy)ethylazanium;benzyl 5-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]pentanoate;tert-butyl (3S,6R)-3-[2-(2-azidoethoxy)ethylcarbamoyl]-8-methyl-5-oxo-6-[[(2R)-4-oxo-2-[3-(phenylmethoxycarbonylamino)propyl]pentanoyl]amino]nonanoate;tert-butyl 2-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]acetate;2,2-difluoroacetate;(4R)-4-(2-methylpropyl)-1,3-oxazolidine-2,5-dione?

The InChIKey is NBVLMIPKSQMBMT-DSPDNQQESA-N. The full InChI is InChI=1S/C35H54N6O9.C15H17NO5.C9H13NO5.C7H11NO3.C4H10N4O.C4H6O3.C2H2F2O2/c1-24(2)19-29(30(43)21-28(22-31(44)50-35(4,5)6)32(45)37-15-17-48-18-16-39-41-36)40-33(46)27(20-25(3)42)13-10-14-38-34(47)49-23-26-11-8-7-9-12-26;17-13(20-10-11-6-2-1-3-7-11)9-5-4-8-12-14(18)21-15(19)16-12;1-9(2,3)15-6(11)4-5-7(12)14-8(13)10-5;1-4(2)3-5-6(9)11-7(10)8-5;5-1-3-9-4-2-7-8-6;1-3(5)7-4(2)6;3-1(4)2(5)6/h7-9,11-12,24,27-29H,10,13-23H2,1-6H3,(H,37,45)(H,38,47)(H,40,46);1-3,6-7,12H,4-5,8-10H2,(H,16,19);5H,4H2,1-3H3,(H,10,13);4-5H,3H2,1-2H3,(H,8,10);1-5H2;1-2H3;1H,(H,5,6)/t27?,28-,29+;12-;2*5-;;;/m0001.../s1.

What are the key properties of acetyl acetate;2-(2-azidoethoxy)ethylazanium;benzyl 5-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]pentanoate;tert-butyl (3S,6R)-3-[2-(2-azidoethoxy)ethylcarbamoyl]-8-methyl-5-oxo-6-[[(2R)-4-oxo-2-[3-(phenylmethoxycarbonylamino)propyl]pentanoyl]amino]nonanoate;tert-butyl 2-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]acetate;2,2-difluoroacetate;(4R)-4-(2-methylpropyl)-1,3-oxazolidine-2,5-dione?

acetyl acetate;2-(2-azidoethoxy)ethylazanium;benzyl 5-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]pentanoate;tert-butyl (3S,6R)-3-[2-(2-azidoethoxy)ethylcarbamoyl]-8-methyl-5-oxo-6-[[(2R)-4-oxo-2-[3-(phenylmethoxycarbonylamino)propyl]pentanoyl]amino]nonanoate;tert-butyl 2-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]acetate;2,2-difluoroacetate;(4R)-4-(2-methylpropyl)-1,3-oxazolidine-2,5-dione has a molecular weight of 1694.80 g/mol, XLogP of 6.17, 41 rotatable bonds, 7 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for acetyl acetate;2-(2-azidoethoxy)ethylazanium;benzyl 5-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]pentanoate;tert-butyl (3S,6R)-3-[2-(2-azidoethoxy)ethylcarbamoyl]-8-methyl-5-oxo-6-[[(2R)-4-oxo-2-[3-(phenylmethoxycarbonylamino)propyl]pentanoyl]amino]nonanoate;tert-butyl 2-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]acetate;2,2-difluoroacetate;(4R)-4-(2-methylpropyl)-1,3-oxazolidine-2,5-dione is sourced from PubChem (CID 162278187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).