tert-butyl N-[2-[2-[[3-[[4-[4-(3,5-dichlorophenyl)piperazin-1-yl]sulfonylphenyl]carbamoyl]-4-[methyl(methylsulfonyl)amino]phenyl]methylamino]-2-oxoethoxy]ethyl]carbamate

C35H44Cl2N6O9S2 — CID 172748339

About tert-butyl N-[2-[2-[[3-[[4-[4-(3,5-dichlorophenyl)piperazin-1-yl]sulfonylphenyl]carbamoyl]-4-[methyl(methylsulfonyl)amino]phenyl]methylamino]-2-oxoethoxy]ethyl]carbamate

tert-butyl N-[2-[2-[[3-[[4-[4-(3,5-dichlorophenyl)piperazin-1-yl]sulfonylphenyl]carbamoyl]-4-[methyl(methylsulfonyl)amino]phenyl]methylamino]-2-oxoethoxy]ethyl]carbamate (PubChem CID 172748339) has the molecular formula C35H44Cl2N6O9S2 and a molecular weight of 827.81 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[[3-[[4-[4-(3,5-dichlorophenyl)piperazin-1-yl]sulfonylphenyl]carbamoyl]-4-[methyl(methylsulfonyl)amino]phenyl]methylamino]-2-oxoethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-[[3-[[4-[4-(3,5-dichlorophenyl)piperazin-1-yl]sulfonylphenyl]carbamoyl]-4-[methyl(methylsulfonyl)amino]phenyl]methylamino]-2-oxoethoxy]ethyl]carbamate
• PubChem CID: 172748339
• Molecular Formula: C35H44Cl2N6O9S2
• Molecular Weight: 827.81 g/mol
• Exact Mass: 826.20
• IUPAC Name: tert-butyl N-[2-[2-[[3-[[4-[4-(3,5-dichlorophenyl)piperazin-1-yl]sulfonylphenyl]carbamoyl]-4-[methyl(methylsulfonyl)amino]phenyl]methylamino]-2-oxoethoxy]ethyl]carbamate
• SMILES: CN(c1ccc(CNC(=O)COCCNC(=O)OC(C)(C)C)cc1C(=O)Nc1ccc(S(=O)(=O)N2CCN(c3cc(Cl)cc(Cl)c3)CC2)cc1)S(C)(=O)=O
• InChI: InChI=1S/C35H44Cl2N6O9S2/c1-35(2,3)52-34(46)38-12-17-51-23-32(44)39-22-24-6-11-31(41(4)53(5,47)48)30(18-24)33(45)40-27-7-9-29(10-8-27)54(49,50)43-15-13-42(14-16-43)28-20-25(36)19-26(37)21-28/h6-11,18-21H,12-17,22-23H2,1-5H3,(H,38,46)(H,39,44)(H,40,45)
• InChIKey: KAJCJPHJWSUTFT-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 183.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	827.81
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[[3-[[4-[4-(3,5-dichlorophenyl)piperazin-1-yl]sulfonylphenyl]carbamoyl]-4-[methyl(methylsulfonyl)amino]phenyl]methylamino]-2-oxoethoxy]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[2-[[3-[[4-[4-(3,5-dichlorophenyl)piperazin-1-yl]sulfonylphenyl]carbamoyl]-4-[methyl(methylsulfonyl)amino]phenyl]methylamino]-2-oxoethoxy]ethyl]carbamate (CID 172748339) is tert-butyl N-[2-[2-[[3-[[4-[4-(3,5-dichlorophenyl)piperazin-1-yl]sulfonylphenyl]carbamoyl]-4-[methyl(methylsulfonyl)amino]phenyl]methylamino]-2-oxoethoxy]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[2-[[3-[[4-[4-(3,5-dichlorophenyl)piperazin-1-yl]sulfonylphenyl]carbamoyl]-4-[methyl(methylsulfonyl)amino]phenyl]methylamino]-2-oxoethoxy]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[2-[[3-[[4-[4-(3,5-dichlorophenyl)piperazin-1-yl]sulfonylphenyl]carbamoyl]-4-[methyl(methylsulfonyl)amino]phenyl]methylamino]-2-oxoethoxy]ethyl]carbamate is CN(c1ccc(CNC(=O)COCCNC(=O)OC(C)(C)C)cc1C(=O)Nc1ccc(S(=O)(=O)N2CCN(c3cc(Cl)cc(Cl)c3)CC2)cc1)S(C)(=O)=O.

What is the InChIKey of tert-butyl N-[2-[2-[[3-[[4-[4-(3,5-dichlorophenyl)piperazin-1-yl]sulfonylphenyl]carbamoyl]-4-[methyl(methylsulfonyl)amino]phenyl]methylamino]-2-oxoethoxy]ethyl]carbamate?

The InChIKey is KAJCJPHJWSUTFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44Cl2N6O9S2/c1-35(2,3)52-34(46)38-12-17-51-23-32(44)39-22-24-6-11-31(41(4)53(5,47)48)30(18-24)33(45)40-27-7-9-29(10-8-27)54(49,50)43-15-13-42(14-16-43)28-20-25(36)19-26(37)21-28/h6-11,18-21H,12-17,22-23H2,1-5H3,(H,38,46)(H,39,44)(H,40,45).

What are the key properties of tert-butyl N-[2-[2-[[3-[[4-[4-(3,5-dichlorophenyl)piperazin-1-yl]sulfonylphenyl]carbamoyl]-4-[methyl(methylsulfonyl)amino]phenyl]methylamino]-2-oxoethoxy]ethyl]carbamate?

tert-butyl N-[2-[2-[[3-[[4-[4-(3,5-dichlorophenyl)piperazin-1-yl]sulfonylphenyl]carbamoyl]-4-[methyl(methylsulfonyl)amino]phenyl]methylamino]-2-oxoethoxy]ethyl]carbamate has a molecular weight of 827.81 g/mol, XLogP of 4.31, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-[[3-[[4-[4-(3,5-dichlorophenyl)piperazin-1-yl]sulfonylphenyl]carbamoyl]-4-[methyl(methylsulfonyl)amino]phenyl]methylamino]-2-oxoethoxy]ethyl]carbamate is sourced from PubChem (CID 172748339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).