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

C53H52N8O12S — CID 162258766

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

ethyl 2-[4-[[3-[4-[N-(naphthalene-2-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-oxopiperazin-1-yl]acetate;[3-[4-[N-(naphthalene-2-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate (PubChem CID 162258766) has the molecular formula C53H52N8O12S and a molecular weight of 1025.11 g/mol. Its IUPAC name is ethyl 2-[4-[[3-[4-[N-(naphthalene-2-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-oxopiperazin-1-yl]acetate;[3-[4-[N-(naphthalene-2-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate.

Molecular Properties

• Compound Name: ethyl 2-[4-[[3-[4-[N-(naphthalene-2-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-oxopiperazin-1-yl]acetate;[3-[4-[N-(naphthalene-2-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
• PubChem CID: 162258766
• Molecular Formula: C53H52N8O12S
• Molecular Weight: 1025.11 g/mol
• Exact Mass: 1024.34
• IUPAC Name: ethyl 2-[4-[[3-[4-[N-(naphthalene-2-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-oxopiperazin-1-yl]acetate;[3-[4-[N-(naphthalene-2-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
• SMILES: [H]/N=C(/NC(=O)c1ccc2ccccc2c1)c1ccc(N2CC(CN3CCN(CC(=O)OCC)C(=O)C3)OC2=O)cc1.[H]/N=C(/NC(=O)c1ccc2ccccc2c1)c1ccc(N2CC(COS(C)(=O)=O)OC2=O)cc1
• InChI: InChI=1S/C30H31N5O6.C23H21N3O6S/c1-2-40-27(37)19-34-14-13-33(18-26(34)36)16-25-17-35(30(39)41-25)24-11-9-21(10-12-24)28(31)32-29(38)23-8-7-20-5-3-4-6-22(20)15-23;1-33(29,30)31-14-20-13-26(23(28)32-20)19-10-8-16(9-11-19)21(24)25-22(27)18-7-6-15-4-2-3-5-17(15)12-18/h3-12,15,25H,2,13-14,16-19H2,1H3,(H2,31,32,38);2-12,20H,13-14H2,1H3,(H2,24,25,27)
• InChIKey: ZYYHBULODQBVSQ-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 258.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1025.11
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

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': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[4-[[3-[4-[N-(naphthalene-2-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-oxopiperazin-1-yl]acetate;[3-[4-[N-(naphthalene-2-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate (CID 162258766) is ethyl 2-[4-[[3-[4-[N-(naphthalene-2-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-oxopiperazin-1-yl]acetate;[3-[4-[N-(naphthalene-2-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate.

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

The canonical SMILES for ethyl 2-[4-[[3-[4-[N-(naphthalene-2-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-oxopiperazin-1-yl]acetate;[3-[4-[N-(naphthalene-2-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate is [H]/N=C(/NC(=O)c1ccc2ccccc2c1)c1ccc(N2CC(CN3CCN(CC(=O)OCC)C(=O)C3)OC2=O)cc1.[H]/N=C(/NC(=O)c1ccc2ccccc2c1)c1ccc(N2CC(COS(C)(=O)=O)OC2=O)cc1.

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

The InChIKey is ZYYHBULODQBVSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O6.C23H21N3O6S/c1-2-40-27(37)19-34-14-13-33(18-26(34)36)16-25-17-35(30(39)41-25)24-11-9-21(10-12-24)28(31)32-29(38)23-8-7-20-5-3-4-6-22(20)15-23;1-33(29,30)31-14-20-13-26(23(28)32-20)19-10-8-16(9-11-19)21(24)25-22(27)18-7-6-15-4-2-3-5-17(15)12-18/h3-12,15,25H,2,13-14,16-19H2,1H3,(H2,31,32,38);2-12,20H,13-14H2,1H3,(H2,24,25,27).

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

ethyl 2-[4-[[3-[4-[N-(naphthalene-2-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-oxopiperazin-1-yl]acetate;[3-[4-[N-(naphthalene-2-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate has a molecular weight of 1025.11 g/mol, XLogP of 5.52, 14 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[[3-[4-[N-(naphthalene-2-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-oxopiperazin-1-yl]acetate;[3-[4-[N-(naphthalene-2-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate is sourced from PubChem (CID 162258766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).