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

C33H29Cl5F3N3O6 — CID 140860312

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

tert-butyl N-[5-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]-3-fluorobenzoyl]amino]-2,4-difluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 140860312) has the molecular formula C33H29Cl5F3N3O6 and a molecular weight of 797.87 g/mol. Its IUPAC name is tert-butyl N-[5-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]-3-fluorobenzoyl]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-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]-3-fluorobenzoyl]amino]-2,4-difluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• PubChem CID: 140860312
• Molecular Formula: C33H29Cl5F3N3O6
• Molecular Weight: 797.87 g/mol
• Exact Mass: 795.05
• IUPAC Name: tert-butyl N-[5-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]-3-fluorobenzoyl]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(Cl)c(Cl)c4)C3(Cl)Cl)cc(F)c2Cl)c(F)cc1F
• InChI: InChI=1S/C33H29Cl5F3N3O6/c1-31(2,3)49-29(47)44(30(48)50-32(4,5)6)23-13-22(19(39)12-20(23)40)43-27(45)16-10-15(11-21(41)26(16)36)42-28(46)25-24(33(25,37)38)14-7-8-17(34)18(35)9-14/h7-13,24-25H,1-6H3,(H,42,46)(H,43,45)/t24-,25+/m0/s1
• InChIKey: RHTHJVIBRPEDLU-LOSJGSFVSA-N
• XLogP: 10.52
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.87
LogP ≤ 5	10.52
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-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]-3-fluorobenzoyl]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-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]-3-fluorobenzoyl]amino]-2,4-difluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 140860312) is tert-butyl N-[5-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]-3-fluorobenzoyl]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-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]-3-fluorobenzoyl]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-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]-3-fluorobenzoyl]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(Cl)c(Cl)c4)C3(Cl)Cl)cc(F)c2Cl)c(F)cc1F.

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

The InChIKey is RHTHJVIBRPEDLU-LOSJGSFVSA-N. The full InChI is InChI=1S/C33H29Cl5F3N3O6/c1-31(2,3)49-29(47)44(30(48)50-32(4,5)6)23-13-22(19(39)12-20(23)40)43-27(45)16-10-15(11-21(41)26(16)36)42-28(46)25-24(33(25,37)38)14-7-8-17(34)18(35)9-14/h7-13,24-25H,1-6H3,(H,42,46)(H,43,45)/t24-,25+/m0/s1.

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

tert-butyl N-[5-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]-3-fluorobenzoyl]amino]-2,4-difluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 797.87 g/mol, XLogP of 10.52, 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-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]-3-fluorobenzoyl]amino]-2,4-difluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 140860312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).