[3-[[5-[[(1R,3R)-3-(3-bromo-4-chlorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorobenzoyl]amino]-4-tert-butyl-2,6-difluorophenyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid

C33H30BrCl4F2N3O6 — CID 122617617

About [3-[[5-[[(1R,3R)-3-(3-bromo-4-chlorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorobenzoyl]amino]-4-tert-butyl-2,6-difluorophenyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid

[3-[[5-[[(1R,3R)-3-(3-bromo-4-chlorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorobenzoyl]amino]-4-tert-butyl-2,6-difluorophenyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid (PubChem CID 122617617) has the molecular formula C33H30BrCl4F2N3O6 and a molecular weight of 824.33 g/mol. Its IUPAC name is [3-[[5-[[(1R,3R)-3-(3-bromo-4-chlorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorobenzoyl]amino]-4-tert-butyl-2,6-difluorophenyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid.

Molecular Properties

• Compound Name: [3-[[5-[[(1R,3R)-3-(3-bromo-4-chlorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorobenzoyl]amino]-4-tert-butyl-2,6-difluorophenyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
• PubChem CID: 122617617
• Molecular Formula: C33H30BrCl4F2N3O6
• Molecular Weight: 824.33 g/mol
• Exact Mass: 821.00
• IUPAC Name: [3-[[5-[[(1R,3R)-3-(3-bromo-4-chlorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorobenzoyl]amino]-4-tert-butyl-2,6-difluorophenyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
• SMILES: CC(C)(C)OC(=O)N(C(=O)O)c1c(F)cc(C(C)(C)C)c(NC(=O)c2cc(NC(=O)[C@H]3[C@H](c4ccc(Cl)c(Br)c4)C3(Cl)Cl)ccc2Cl)c1F
• InChI: InChI=1S/C33H30BrCl4F2N3O6/c1-31(2,3)17-13-21(39)26(43(29(46)47)30(48)49-32(4,5)6)24(40)25(17)42-27(44)16-12-15(8-10-19(16)35)41-28(45)23-22(33(23,37)38)14-7-9-20(36)18(34)11-14/h7-13,22-23H,1-6H3,(H,41,45)(H,42,44)(H,46,47)/t22-,23+/m0/s1
• InChIKey: VSCWJANVQPLSIH-XZOQPEGZSA-N
• XLogP: 10.53
• TPSA: 125.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.33
LogP ≤ 5	10.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[[5-[[(1R,3R)-3-(3-bromo-4-chlorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorobenzoyl]amino]-4-tert-butyl-2,6-difluorophenyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?

The IUPAC name of [3-[[5-[[(1R,3R)-3-(3-bromo-4-chlorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorobenzoyl]amino]-4-tert-butyl-2,6-difluorophenyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid (CID 122617617) is [3-[[5-[[(1R,3R)-3-(3-bromo-4-chlorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorobenzoyl]amino]-4-tert-butyl-2,6-difluorophenyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid.

What is the SMILES notation for [3-[[5-[[(1R,3R)-3-(3-bromo-4-chlorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorobenzoyl]amino]-4-tert-butyl-2,6-difluorophenyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?

The canonical SMILES for [3-[[5-[[(1R,3R)-3-(3-bromo-4-chlorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorobenzoyl]amino]-4-tert-butyl-2,6-difluorophenyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid is CC(C)(C)OC(=O)N(C(=O)O)c1c(F)cc(C(C)(C)C)c(NC(=O)c2cc(NC(=O)[C@H]3[C@H](c4ccc(Cl)c(Br)c4)C3(Cl)Cl)ccc2Cl)c1F.

What is the InChIKey of [3-[[5-[[(1R,3R)-3-(3-bromo-4-chlorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorobenzoyl]amino]-4-tert-butyl-2,6-difluorophenyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?

The InChIKey is VSCWJANVQPLSIH-XZOQPEGZSA-N. The full InChI is InChI=1S/C33H30BrCl4F2N3O6/c1-31(2,3)17-13-21(39)26(43(29(46)47)30(48)49-32(4,5)6)24(40)25(17)42-27(44)16-12-15(8-10-19(16)35)41-28(45)23-22(33(23,37)38)14-7-9-20(36)18(34)11-14/h7-13,22-23H,1-6H3,(H,41,45)(H,42,44)(H,46,47)/t22-,23+/m0/s1.

What are the key properties of [3-[[5-[[(1R,3R)-3-(3-bromo-4-chlorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorobenzoyl]amino]-4-tert-butyl-2,6-difluorophenyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?

[3-[[5-[[(1R,3R)-3-(3-bromo-4-chlorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorobenzoyl]amino]-4-tert-butyl-2,6-difluorophenyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid has a molecular weight of 824.33 g/mol, XLogP of 10.53, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[5-[[(1R,3R)-3-(3-bromo-4-chlorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorobenzoyl]amino]-4-tert-butyl-2,6-difluorophenyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid is sourced from PubChem (CID 122617617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).