[1-[5-[[2,4-bis(methanesulfonamido)phenyl]sulfonylamino]-2-chloroanilino]-4,4-dimethyl-1,3-dioxopentan-2-yl] N-[4-[(E)-2-cyano-2-[5-(2,4,4-trimethylpentan-2-yl)-1,3-benzoxazol-2-yl]ethenyl]-3-methylphenyl]-N-cyclopentylcarbamate

C52H62ClN7O11S3 — CID 59930951

About [1-[5-[[2,4-bis(methanesulfonamido)phenyl]sulfonylamino]-2-chloroanilino]-4,4-dimethyl-1,3-dioxopentan-2-yl] N-[4-[(E)-2-cyano-2-[5-(2,4,4-trimethylpentan-2-yl)-1,3-benzoxazol-2-yl]ethenyl]-3-methylphenyl]-N-cyclopentylcarbamate

[1-[5-[[2,4-bis(methanesulfonamido)phenyl]sulfonylamino]-2-chloroanilino]-4,4-dimethyl-1,3-dioxopentan-2-yl] N-[4-[(E)-2-cyano-2-[5-(2,4,4-trimethylpentan-2-yl)-1,3-benzoxazol-2-yl]ethenyl]-3-methylphenyl]-N-cyclopentylcarbamate (PubChem CID 59930951) has the molecular formula C52H62ClN7O11S3 and a molecular weight of 1092.76 g/mol. Its IUPAC name is [1-[5-[[2,4-bis(methanesulfonamido)phenyl]sulfonylamino]-2-chloroanilino]-4,4-dimethyl-1,3-dioxopentan-2-yl] N-[4-[(E)-2-cyano-2-[5-(2,4,4-trimethylpentan-2-yl)-1,3-benzoxazol-2-yl]ethenyl]-3-methylphenyl]-N-cyclopentylcarbamate.

Molecular Properties

• Compound Name: [1-[5-[[2,4-bis(methanesulfonamido)phenyl]sulfonylamino]-2-chloroanilino]-4,4-dimethyl-1,3-dioxopentan-2-yl] N-[4-[(E)-2-cyano-2-[5-(2,4,4-trimethylpentan-2-yl)-1,3-benzoxazol-2-yl]ethenyl]-3-methylphenyl]-N-cyclopentylcarbamate
• PubChem CID: 59930951
• Molecular Formula: C52H62ClN7O11S3
• Molecular Weight: 1092.76 g/mol
• Exact Mass: 1091.34
• IUPAC Name: [1-[5-[[2,4-bis(methanesulfonamido)phenyl]sulfonylamino]-2-chloroanilino]-4,4-dimethyl-1,3-dioxopentan-2-yl] N-[4-[(E)-2-cyano-2-[5-(2,4,4-trimethylpentan-2-yl)-1,3-benzoxazol-2-yl]ethenyl]-3-methylphenyl]-N-cyclopentylcarbamate
• SMILES: Cc1cc(N(C(=O)OC(C(=O)Nc2cc(NS(=O)(=O)c3ccc(NS(C)(=O)=O)cc3NS(C)(=O)=O)ccc2Cl)C(=O)C(C)(C)C)C2CCCC2)ccc1/C=C(\C#N)c1nc2cc(C(C)(C)CC(C)(C)C)ccc2o1
• InChI: InChI=1S/C52H62ClN7O11S3/c1-31-24-38(20-16-32(31)25-33(29-54)48-56-41-26-34(17-22-43(41)70-48)52(8,9)30-50(2,3)4)60(37-14-12-13-15-37)49(63)71-45(46(61)51(5,6)7)47(62)55-40-27-36(18-21-39(40)53)58-74(68,69)44-23-19-35(57-72(10,64)65)28-42(44)59-73(11,66)67/h16-28,37,45,57-59H,12-15,30H2,1-11H3,(H,55,62)/b33-25+
• InChIKey: OYZUTXWAINIVPO-INKHBPHZSA-N
• XLogP: 10.62
• TPSA: 264.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1092.76
LogP ≤ 5	10.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[5-[[2,4-bis(methanesulfonamido)phenyl]sulfonylamino]-2-chloroanilino]-4,4-dimethyl-1,3-dioxopentan-2-yl] N-[4-[(E)-2-cyano-2-[5-(2,4,4-trimethylpentan-2-yl)-1,3-benzoxazol-2-yl]ethenyl]-3-methylphenyl]-N-cyclopentylcarbamate?

The IUPAC name of [1-[5-[[2,4-bis(methanesulfonamido)phenyl]sulfonylamino]-2-chloroanilino]-4,4-dimethyl-1,3-dioxopentan-2-yl] N-[4-[(E)-2-cyano-2-[5-(2,4,4-trimethylpentan-2-yl)-1,3-benzoxazol-2-yl]ethenyl]-3-methylphenyl]-N-cyclopentylcarbamate (CID 59930951) is [1-[5-[[2,4-bis(methanesulfonamido)phenyl]sulfonylamino]-2-chloroanilino]-4,4-dimethyl-1,3-dioxopentan-2-yl] N-[4-[(E)-2-cyano-2-[5-(2,4,4-trimethylpentan-2-yl)-1,3-benzoxazol-2-yl]ethenyl]-3-methylphenyl]-N-cyclopentylcarbamate.

What is the SMILES notation for [1-[5-[[2,4-bis(methanesulfonamido)phenyl]sulfonylamino]-2-chloroanilino]-4,4-dimethyl-1,3-dioxopentan-2-yl] N-[4-[(E)-2-cyano-2-[5-(2,4,4-trimethylpentan-2-yl)-1,3-benzoxazol-2-yl]ethenyl]-3-methylphenyl]-N-cyclopentylcarbamate?

The canonical SMILES for [1-[5-[[2,4-bis(methanesulfonamido)phenyl]sulfonylamino]-2-chloroanilino]-4,4-dimethyl-1,3-dioxopentan-2-yl] N-[4-[(E)-2-cyano-2-[5-(2,4,4-trimethylpentan-2-yl)-1,3-benzoxazol-2-yl]ethenyl]-3-methylphenyl]-N-cyclopentylcarbamate is Cc1cc(N(C(=O)OC(C(=O)Nc2cc(NS(=O)(=O)c3ccc(NS(C)(=O)=O)cc3NS(C)(=O)=O)ccc2Cl)C(=O)C(C)(C)C)C2CCCC2)ccc1/C=C(\C#N)c1nc2cc(C(C)(C)CC(C)(C)C)ccc2o1.

What is the InChIKey of [1-[5-[[2,4-bis(methanesulfonamido)phenyl]sulfonylamino]-2-chloroanilino]-4,4-dimethyl-1,3-dioxopentan-2-yl] N-[4-[(E)-2-cyano-2-[5-(2,4,4-trimethylpentan-2-yl)-1,3-benzoxazol-2-yl]ethenyl]-3-methylphenyl]-N-cyclopentylcarbamate?

The InChIKey is OYZUTXWAINIVPO-INKHBPHZSA-N. The full InChI is InChI=1S/C52H62ClN7O11S3/c1-31-24-38(20-16-32(31)25-33(29-54)48-56-41-26-34(17-22-43(41)70-48)52(8,9)30-50(2,3)4)60(37-14-12-13-15-37)49(63)71-45(46(61)51(5,6)7)47(62)55-40-27-36(18-21-39(40)53)58-74(68,69)44-23-19-35(57-72(10,64)65)28-42(44)59-73(11,66)67/h16-28,37,45,57-59H,12-15,30H2,1-11H3,(H,55,62)/b33-25+.

What are the key properties of [1-[5-[[2,4-bis(methanesulfonamido)phenyl]sulfonylamino]-2-chloroanilino]-4,4-dimethyl-1,3-dioxopentan-2-yl] N-[4-[(E)-2-cyano-2-[5-(2,4,4-trimethylpentan-2-yl)-1,3-benzoxazol-2-yl]ethenyl]-3-methylphenyl]-N-cyclopentylcarbamate?

[1-[5-[[2,4-bis(methanesulfonamido)phenyl]sulfonylamino]-2-chloroanilino]-4,4-dimethyl-1,3-dioxopentan-2-yl] N-[4-[(E)-2-cyano-2-[5-(2,4,4-trimethylpentan-2-yl)-1,3-benzoxazol-2-yl]ethenyl]-3-methylphenyl]-N-cyclopentylcarbamate has a molecular weight of 1092.76 g/mol, XLogP of 10.62, 17 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[5-[[2,4-bis(methanesulfonamido)phenyl]sulfonylamino]-2-chloroanilino]-4,4-dimethyl-1,3-dioxopentan-2-yl] N-[4-[(E)-2-cyano-2-[5-(2,4,4-trimethylpentan-2-yl)-1,3-benzoxazol-2-yl]ethenyl]-3-methylphenyl]-N-cyclopentylcarbamate is sourced from PubChem (CID 59930951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).