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

C33H30Cl6FN3O6 — CID 146269503

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

tert-butyl N-[2-[[2-chloro-5-[[(3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-4-fluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 146269503) has the molecular formula C33H30Cl6FN3O6 and a molecular weight of 796.33 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-chloro-5-[[(3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-4-fluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[2-chloro-5-[[(3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-4-fluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• PubChem CID: 146269503
• Molecular Formula: C33H30Cl6FN3O6
• Molecular Weight: 796.33 g/mol
• Exact Mass: 793.02
• IUPAC Name: tert-butyl N-[2-[[2-chloro-5-[[(3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-4-fluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• SMILES: CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ccc(F)cc1NC(=O)c1cc(NC(=O)C2[C@H](c3cc(Cl)c(Cl)c(Cl)c3)C2(Cl)Cl)ccc1Cl
• InChI: InChI=1S/C33H30Cl6FN3O6/c1-31(2,3)48-29(46)43(30(47)49-32(4,5)6)23-10-7-16(40)13-22(23)42-27(44)18-14-17(8-9-19(18)34)41-28(45)25-24(33(25,38)39)15-11-20(35)26(37)21(36)12-15/h7-14,24-25H,1-6H3,(H,41,45)(H,42,44)/t24-,25?/m0/s1
• InChIKey: VXUIEVSTUYCKQQ-SKCDSABHSA-N
• XLogP: 10.89
• 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	796.33
LogP ≤ 5	10.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[2-[[2-chloro-5-[[(3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-4-fluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 146269503) is tert-butyl N-[2-[[2-chloro-5-[[(3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-4-fluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

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

The canonical SMILES for tert-butyl N-[2-[[2-chloro-5-[[(3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-4-fluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ccc(F)cc1NC(=O)c1cc(NC(=O)C2[C@H](c3cc(Cl)c(Cl)c(Cl)c3)C2(Cl)Cl)ccc1Cl.

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

The InChIKey is VXUIEVSTUYCKQQ-SKCDSABHSA-N. The full InChI is InChI=1S/C33H30Cl6FN3O6/c1-31(2,3)48-29(46)43(30(47)49-32(4,5)6)23-10-7-16(40)13-22(23)42-27(44)18-14-17(8-9-19(18)34)41-28(45)25-24(33(25,38)39)15-11-20(35)26(37)21(36)12-15/h7-14,24-25H,1-6H3,(H,41,45)(H,42,44)/t24-,25?/m0/s1.

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

tert-butyl N-[2-[[2-chloro-5-[[(3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-4-fluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 796.33 g/mol, XLogP of 10.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[2-chloro-5-[[(3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-4-fluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 146269503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).