tert-butyl N-[5-[2-[2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]phenyl]-2-oxoethyl]-2-fluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C34H32Cl5FN2O6 — CID 146824878

About tert-butyl N-[5-[2-[2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]phenyl]-2-oxoethyl]-2-fluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[5-[2-[2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]phenyl]-2-oxoethyl]-2-fluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 146824878) has the molecular formula C34H32Cl5FN2O6 and a molecular weight of 760.90 g/mol. Its IUPAC name is tert-butyl N-[5-[2-[2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]phenyl]-2-oxoethyl]-2-fluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-[2-[2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]phenyl]-2-oxoethyl]-2-fluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• PubChem CID: 146824878
• Molecular Formula: C34H32Cl5FN2O6
• Molecular Weight: 760.90 g/mol
• Exact Mass: 758.07
• IUPAC Name: tert-butyl N-[5-[2-[2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]phenyl]-2-oxoethyl]-2-fluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• SMILES: CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cc(CC(=O)c2cc(NC(=O)C3C(c4cc(Cl)cc(Cl)c4)C3(Cl)Cl)ccc2Cl)ccc1F
• InChI: InChI=1S/C34H32Cl5FN2O6/c1-32(2,3)47-30(45)42(31(46)48-33(4,5)6)25-11-17(7-10-24(25)40)12-26(43)22-16-21(8-9-23(22)37)41-29(44)28-27(34(28,38)39)18-13-19(35)15-20(36)14-18/h7-11,13-16,27-28H,12H2,1-6H3,(H,41,44)
• InChIKey: SCTSTCUAHADSQX-UHFFFAOYSA-N
• XLogP: 10.41
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.90
LogP ≤ 5	10.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[2-[2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]phenyl]-2-oxoethyl]-2-fluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The IUPAC name of tert-butyl N-[5-[2-[2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]phenyl]-2-oxoethyl]-2-fluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 146824878) is tert-butyl N-[5-[2-[2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]phenyl]-2-oxoethyl]-2-fluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

What is the SMILES notation for tert-butyl N-[5-[2-[2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]phenyl]-2-oxoethyl]-2-fluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The canonical SMILES for tert-butyl N-[5-[2-[2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]phenyl]-2-oxoethyl]-2-fluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cc(CC(=O)c2cc(NC(=O)C3C(c4cc(Cl)cc(Cl)c4)C3(Cl)Cl)ccc2Cl)ccc1F.

What is the InChIKey of tert-butyl N-[5-[2-[2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]phenyl]-2-oxoethyl]-2-fluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The InChIKey is SCTSTCUAHADSQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32Cl5FN2O6/c1-32(2,3)47-30(45)42(31(46)48-33(4,5)6)25-11-17(7-10-24(25)40)12-26(43)22-16-21(8-9-23(22)37)41-29(44)28-27(34(28,38)39)18-13-19(35)15-20(36)14-18/h7-11,13-16,27-28H,12H2,1-6H3,(H,41,44).

What are the key properties of tert-butyl N-[5-[2-[2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]phenyl]-2-oxoethyl]-2-fluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

tert-butyl N-[5-[2-[2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]phenyl]-2-oxoethyl]-2-fluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 760.90 g/mol, XLogP of 10.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-[2-[2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]phenyl]-2-oxoethyl]-2-fluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 146824878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).