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

C52H52N8O11S — CID 160796062

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

methyl 2-[4-[[3-[4-[N-(naphthalene-2-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate;[3-[4-[N-(naphthalene-2-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate (PubChem CID 160796062) has the molecular formula C52H52N8O11S and a molecular weight of 997.10 g/mol. Its IUPAC name is methyl 2-[4-[[3-[4-[N-(naphthalene-2-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate;[3-[4-[N-(naphthalene-2-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate.

Molecular Properties

• Compound Name: methyl 2-[4-[[3-[4-[N-(naphthalene-2-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate;[3-[4-[N-(naphthalene-2-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
• PubChem CID: 160796062
• Molecular Formula: C52H52N8O11S
• Molecular Weight: 997.10 g/mol
• Exact Mass: 996.35
• IUPAC Name: methyl 2-[4-[[3-[4-[N-(naphthalene-2-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-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)OC)CC3)OC2=O)cc1.[H]/N=C(/NC(=O)c1ccc2ccccc2c1)c1ccc(N2CC(COS(C)(=O)=O)OC2=O)cc1
• InChI: InChI=1S/C29H31N5O5.C23H21N3O6S/c1-38-26(35)19-33-14-12-32(13-15-33)17-25-18-34(29(37)39-25)24-10-8-21(9-11-24)27(30)31-28(36)23-7-6-20-4-2-3-5-22(20)16-23;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/h2-11,16,25H,12-15,17-19H2,1H3,(H2,30,31,36);2-12,20H,13-14H2,1H3,(H2,24,25,27)
• InChIKey: SCLPGKJPPPJKMU-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 241.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	997.10
LogP ≤ 5	5.61
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 methyl 2-[4-[[3-[4-[N-(naphthalene-2-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate;[3-[4-[N-(naphthalene-2-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate?

The IUPAC name of methyl 2-[4-[[3-[4-[N-(naphthalene-2-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate;[3-[4-[N-(naphthalene-2-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate (CID 160796062) is methyl 2-[4-[[3-[4-[N-(naphthalene-2-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-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 methyl 2-[4-[[3-[4-[N-(naphthalene-2-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate;[3-[4-[N-(naphthalene-2-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate?

The canonical SMILES for methyl 2-[4-[[3-[4-[N-(naphthalene-2-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-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)OC)CC3)OC2=O)cc1.[H]/N=C(/NC(=O)c1ccc2ccccc2c1)c1ccc(N2CC(COS(C)(=O)=O)OC2=O)cc1.

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

The InChIKey is SCLPGKJPPPJKMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O5.C23H21N3O6S/c1-38-26(35)19-33-14-12-32(13-15-33)17-25-18-34(29(37)39-25)24-10-8-21(9-11-24)27(30)31-28(36)23-7-6-20-4-2-3-5-22(20)16-23;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/h2-11,16,25H,12-15,17-19H2,1H3,(H2,30,31,36);2-12,20H,13-14H2,1H3,(H2,24,25,27).

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

methyl 2-[4-[[3-[4-[N-(naphthalene-2-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-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 997.10 g/mol, XLogP of 5.61, 13 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[[3-[4-[N-(naphthalene-2-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-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 160796062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).