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

C33H30Cl5F2N3O6 — CID 163474268

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

tert-butyl N-[2-[[2-chloro-5-[[(1R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-3,5-difluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 163474268) has the molecular formula C33H30Cl5F2N3O6 and a molecular weight of 779.88 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-chloro-5-[[(1R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-3,5-difluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[2-chloro-5-[[(1R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-3,5-difluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• PubChem CID: 163474268
• Molecular Formula: C33H30Cl5F2N3O6
• Molecular Weight: 779.88 g/mol
• Exact Mass: 777.05
• IUPAC Name: tert-butyl N-[2-[[2-chloro-5-[[(1R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-3,5-difluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• SMILES: CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cc(F)cc(F)c1NC(=O)c1cc(NC(=O)[C@H]2C(c3cc(Cl)cc(Cl)c3)C2(Cl)Cl)ccc1Cl
• InChI: InChI=1S/C33H30Cl5F2N3O6/c1-31(2,3)48-29(46)43(30(47)49-32(4,5)6)23-13-18(39)12-22(40)26(23)42-27(44)20-14-19(7-8-21(20)36)41-28(45)25-24(33(25,37)38)15-9-16(34)11-17(35)10-15/h7-14,24-25H,1-6H3,(H,41,45)(H,42,44)/t24?,25-/m1/s1
• InChIKey: BZCMPCXJWQCXLT-WUBHUQEYSA-N
• XLogP: 10.38
• 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	779.88
LogP ≤ 5	10.38
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-[2-[[2-chloro-5-[[(1R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-3,5-difluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[2-chloro-5-[[(1R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-3,5-difluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 163474268) is tert-butyl N-[2-[[2-chloro-5-[[(1R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-3,5-difluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

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

The canonical SMILES for tert-butyl N-[2-[[2-chloro-5-[[(1R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-3,5-difluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cc(F)cc(F)c1NC(=O)c1cc(NC(=O)[C@H]2C(c3cc(Cl)cc(Cl)c3)C2(Cl)Cl)ccc1Cl.

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

The InChIKey is BZCMPCXJWQCXLT-WUBHUQEYSA-N. The full InChI is InChI=1S/C33H30Cl5F2N3O6/c1-31(2,3)48-29(46)43(30(47)49-32(4,5)6)23-13-18(39)12-22(40)26(23)42-27(44)20-14-19(7-8-21(20)36)41-28(45)25-24(33(25,37)38)15-9-16(34)11-17(35)10-15/h7-14,24-25H,1-6H3,(H,41,45)(H,42,44)/t24?,25-/m1/s1.

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

tert-butyl N-[2-[[2-chloro-5-[[(1R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-3,5-difluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 779.88 g/mol, XLogP of 10.38, 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-[[(1R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-3,5-difluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 163474268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).