ethyl 2-[4-[[3-[4-[N-(4-nitrobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate;[3-[4-[N-(4-nitrobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate

C45H48N10O15S — CID 159763950

About ethyl 2-[4-[[3-[4-[N-(4-nitrobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate;[3-[4-[N-(4-nitrobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate

ethyl 2-[4-[[3-[4-[N-(4-nitrobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate;[3-[4-[N-(4-nitrobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate (PubChem CID 159763950) has the molecular formula C45H48N10O15S and a molecular weight of 1001.00 g/mol. Its IUPAC name is ethyl 2-[4-[[3-[4-[N-(4-nitrobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate;[3-[4-[N-(4-nitrobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate.

Molecular Properties

• Compound Name: ethyl 2-[4-[[3-[4-[N-(4-nitrobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate;[3-[4-[N-(4-nitrobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
• PubChem CID: 159763950
• Molecular Formula: C45H48N10O15S
• Molecular Weight: 1001.00 g/mol
• Exact Mass: 1000.30
• IUPAC Name: ethyl 2-[4-[[3-[4-[N-(4-nitrobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate;[3-[4-[N-(4-nitrobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
• SMILES: [H]/N=C(\NC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(N2CC(CN3CCN(CC(=O)OCC)CC3)OC2=O)cc1.[H]/N=C(\NC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(N2CC(COS(C)(=O)=O)OC2=O)cc1
• InChI: InChI=1S/C26H30N6O7.C19H18N4O8S/c1-2-38-23(33)17-30-13-11-29(12-14-30)15-22-16-31(26(35)39-22)20-7-3-18(4-8-20)24(27)28-25(34)19-5-9-21(10-6-19)32(36)37;1-32(28,29)30-11-16-10-22(19(25)31-16)14-6-2-12(3-7-14)17(20)21-18(24)13-4-8-15(9-5-13)23(26)27/h3-10,22H,2,11-17H2,1H3,(H2,27,28,34);2-9,16H,10-11H2,1H3,(H2,20,21,24)
• InChIKey: NFGHOJSYAWRQQW-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 327.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 16
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1001.00
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[3-[4-[N-(4-nitrobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate;[3-[4-[N-(4-nitrobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate?

The IUPAC name of ethyl 2-[4-[[3-[4-[N-(4-nitrobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate;[3-[4-[N-(4-nitrobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate (CID 159763950) is ethyl 2-[4-[[3-[4-[N-(4-nitrobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate;[3-[4-[N-(4-nitrobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate.

What is the SMILES notation for ethyl 2-[4-[[3-[4-[N-(4-nitrobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate;[3-[4-[N-(4-nitrobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate?

The canonical SMILES for ethyl 2-[4-[[3-[4-[N-(4-nitrobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate;[3-[4-[N-(4-nitrobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate is [H]/N=C(\NC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(N2CC(CN3CCN(CC(=O)OCC)CC3)OC2=O)cc1.[H]/N=C(\NC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(N2CC(COS(C)(=O)=O)OC2=O)cc1.

What is the InChIKey of ethyl 2-[4-[[3-[4-[N-(4-nitrobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate;[3-[4-[N-(4-nitrobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate?

The InChIKey is NFGHOJSYAWRQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O7.C19H18N4O8S/c1-2-38-23(33)17-30-13-11-29(12-14-30)15-22-16-31(26(35)39-22)20-7-3-18(4-8-20)24(27)28-25(34)19-5-9-21(10-6-19)32(36)37;1-32(28,29)30-11-16-10-22(19(25)31-16)14-6-2-12(3-7-14)17(20)21-18(24)13-4-8-15(9-5-13)23(26)27/h3-10,22H,2,11-17H2,1H3,(H2,27,28,34);2-9,16H,10-11H2,1H3,(H2,20,21,24).

What are the key properties of ethyl 2-[4-[[3-[4-[N-(4-nitrobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate;[3-[4-[N-(4-nitrobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate?

ethyl 2-[4-[[3-[4-[N-(4-nitrobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate;[3-[4-[N-(4-nitrobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate has a molecular weight of 1001.00 g/mol, XLogP of 3.51, 16 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[[3-[4-[N-(4-nitrobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate;[3-[4-[N-(4-nitrobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate is sourced from PubChem (CID 159763950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).