tert-butyl N-[5-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-2,4-difluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C33H30Cl4F3N3O6 — CID 122617323

About tert-butyl N-[5-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-2,4-difluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[5-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-2,4-difluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 122617323) has the molecular formula C33H30Cl4F3N3O6 and a molecular weight of 763.42 g/mol. Its IUPAC name is tert-butyl N-[5-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-2,4-difluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-2,4-difluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• PubChem CID: 122617323
• Molecular Formula: C33H30Cl4F3N3O6
• Molecular Weight: 763.42 g/mol
• Exact Mass: 761.08
• IUPAC Name: tert-butyl N-[5-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-2,4-difluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• SMILES: CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cc(NC(=O)c2cc(NC(=O)[C@H]3[C@H](c4ccc(F)c(Cl)c4)C3(Cl)Cl)ccc2Cl)c(F)cc1F
• InChI: InChI=1S/C33H30Cl4F3N3O6/c1-31(2,3)48-29(46)43(30(47)49-32(4,5)6)24-14-23(21(39)13-22(24)40)42-27(44)17-12-16(8-9-18(17)34)41-28(45)26-25(33(26,36)37)15-7-10-20(38)19(35)11-15/h7-14,25-26H,1-6H3,(H,41,45)(H,42,44)/t25-,26+/m0/s1
• InChIKey: VUDACVBOKVXBQO-IZZNHLLZSA-N
• XLogP: 9.87
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.42
LogP ≤ 5	9.87
H-Bond Donors ≤ 5	2
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-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-2,4-difluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The IUPAC name of tert-butyl N-[5-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-2,4-difluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 122617323) is tert-butyl N-[5-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-2,4-difluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

What is the SMILES notation for tert-butyl N-[5-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-2,4-difluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The canonical SMILES for tert-butyl N-[5-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-2,4-difluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cc(NC(=O)c2cc(NC(=O)[C@H]3[C@H](c4ccc(F)c(Cl)c4)C3(Cl)Cl)ccc2Cl)c(F)cc1F.

What is the InChIKey of tert-butyl N-[5-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-2,4-difluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The InChIKey is VUDACVBOKVXBQO-IZZNHLLZSA-N. The full InChI is InChI=1S/C33H30Cl4F3N3O6/c1-31(2,3)48-29(46)43(30(47)49-32(4,5)6)24-14-23(21(39)13-22(24)40)42-27(44)17-12-16(8-9-18(17)34)41-28(45)26-25(33(26,36)37)15-7-10-20(38)19(35)11-15/h7-14,25-26H,1-6H3,(H,41,45)(H,42,44)/t25-,26+/m0/s1.

What are the key properties of tert-butyl N-[5-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-2,4-difluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

tert-butyl N-[5-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-2,4-difluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 763.42 g/mol, XLogP of 9.87, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-2,4-difluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 122617323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).