2-[4-[[3-[4-(N-acetylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanedioic acid;diethyl 2-[4-[[3-[4-(N-acetylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanedioate

C46H62N10O14 — CID 158034864

About 2-[4-[[3-[4-(N-acetylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanedioic acid;diethyl 2-[4-[[3-[4-(N-acetylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanedioate

2-[4-[[3-[4-(N-acetylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanedioic acid;diethyl 2-[4-[[3-[4-(N-acetylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanedioate (PubChem CID 158034864) has the molecular formula C46H62N10O14 and a molecular weight of 979.06 g/mol. Its IUPAC name is 2-[4-[[3-[4-(N-acetylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanedioic acid;diethyl 2-[4-[[3-[4-(N-acetylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanedioate.

Molecular Properties

• Compound Name: 2-[4-[[3-[4-(N-acetylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanedioic acid;diethyl 2-[4-[[3-[4-(N-acetylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanedioate
• PubChem CID: 158034864
• Molecular Formula: C46H62N10O14
• Molecular Weight: 979.06 g/mol
• Exact Mass: 978.44
• IUPAC Name: 2-[4-[[3-[4-(N-acetylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanedioic acid;diethyl 2-[4-[[3-[4-(N-acetylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanedioate
• SMILES: [H]/N=C(\NC(C)=O)c1ccc(N2CC(CN3CCN(C(CC(=O)O)C(=O)O)CC3)OC2=O)cc1.[H]/N=C(\NC(C)=O)c1ccc(N2CC(CN3CCN(C(CC(=O)OCC)C(=O)OCC)CC3)OC2=O)cc1
• InChI: InChI=1S/C25H35N5O7.C21H27N5O7/c1-4-35-22(32)14-21(24(33)36-5-2)29-12-10-28(11-13-29)15-20-16-30(25(34)37-20)19-8-6-18(7-9-19)23(26)27-17(3)31;1-13(27)23-19(22)14-2-4-15(5-3-14)26-12-16(33-21(26)32)11-24-6-8-25(9-7-24)17(20(30)31)10-18(28)29/h6-9,20-21H,4-5,10-16H2,1-3H3,(H2,26,27,31);2-5,16-17H,6-12H2,1H3,(H,28,29)(H,30,31)(H2,22,23,27)
• InChIKey: FHPWTIPQWKGVDT-UHFFFAOYSA-N
• XLogP: 0.99
• TPSA: 305.14 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 18
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	979.06
LogP ≤ 5	0.99
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[4-(N-acetylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanedioic acid;diethyl 2-[4-[[3-[4-(N-acetylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanedioate?

The IUPAC name of 2-[4-[[3-[4-(N-acetylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanedioic acid;diethyl 2-[4-[[3-[4-(N-acetylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanedioate (CID 158034864) is 2-[4-[[3-[4-(N-acetylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanedioic acid;diethyl 2-[4-[[3-[4-(N-acetylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanedioate.

What is the SMILES notation for 2-[4-[[3-[4-(N-acetylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanedioic acid;diethyl 2-[4-[[3-[4-(N-acetylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanedioate?

The canonical SMILES for 2-[4-[[3-[4-(N-acetylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanedioic acid;diethyl 2-[4-[[3-[4-(N-acetylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanedioate is [H]/N=C(\NC(C)=O)c1ccc(N2CC(CN3CCN(C(CC(=O)O)C(=O)O)CC3)OC2=O)cc1.[H]/N=C(\NC(C)=O)c1ccc(N2CC(CN3CCN(C(CC(=O)OCC)C(=O)OCC)CC3)OC2=O)cc1.

What is the InChIKey of 2-[4-[[3-[4-(N-acetylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanedioic acid;diethyl 2-[4-[[3-[4-(N-acetylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanedioate?

The InChIKey is FHPWTIPQWKGVDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O7.C21H27N5O7/c1-4-35-22(32)14-21(24(33)36-5-2)29-12-10-28(11-13-29)15-20-16-30(25(34)37-20)19-8-6-18(7-9-19)23(26)27-17(3)31;1-13(27)23-19(22)14-2-4-15(5-3-14)26-12-16(33-21(26)32)11-24-6-8-25(9-7-24)17(20(30)31)10-18(28)29/h6-9,20-21H,4-5,10-16H2,1-3H3,(H2,26,27,31);2-5,16-17H,6-12H2,1H3,(H,28,29)(H,30,31)(H2,22,23,27).

What are the key properties of 2-[4-[[3-[4-(N-acetylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanedioic acid;diethyl 2-[4-[[3-[4-(N-acetylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanedioate?

2-[4-[[3-[4-(N-acetylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanedioic acid;diethyl 2-[4-[[3-[4-(N-acetylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanedioate has a molecular weight of 979.06 g/mol, XLogP of 0.99, 18 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[3-[4-(N-acetylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanedioic acid;diethyl 2-[4-[[3-[4-(N-acetylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanedioate is sourced from PubChem (CID 158034864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).