tert-butyl N-[6-[[2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-2-pyridinyl]carbamate

C27H23Cl5N4O4 — CID 122630315

About tert-butyl N-[6-[[2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-2-pyridinyl]carbamate

tert-butyl N-[6-[[2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-2-pyridinyl]carbamate (PubChem CID 122630315) has the molecular formula C27H23Cl5N4O4 and a molecular weight of 644.77 g/mol. Its IUPAC name is tert-butyl N-[6-[[2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-2-pyridinyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[6-[[2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-2-pyridinyl]carbamate
• PubChem CID: 122630315
• Molecular Formula: C27H23Cl5N4O4
• Molecular Weight: 644.77 g/mol
• Exact Mass: 642.02
• IUPAC Name: tert-butyl N-[6-[[2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-2-pyridinyl]carbamate
• SMILES: CC(C)(C)OC(=O)Nc1cccc(NC(=O)c2cc(NC(=O)C3C(c4cc(Cl)cc(Cl)c4)C3(Cl)Cl)ccc2Cl)n1
• InChI: InChI=1S/C27H23Cl5N4O4/c1-26(2,3)40-25(39)36-20-6-4-5-19(34-20)35-23(37)17-12-16(7-8-18(17)30)33-24(38)22-21(27(22,31)32)13-9-14(28)11-15(29)10-13/h4-12,21-22H,1-3H3,(H,33,38)(H2,34,35,36,37,39)
• InChIKey: XMFBMYJKTOHLHG-UHFFFAOYSA-N
• XLogP: 8.17
• TPSA: 109.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.77
LogP ≤ 5	8.17
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 tert-butyl N-[6-[[2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-2-pyridinyl]carbamate?

The IUPAC name of tert-butyl N-[6-[[2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-2-pyridinyl]carbamate (CID 122630315) is tert-butyl N-[6-[[2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-2-pyridinyl]carbamate.

What is the SMILES notation for tert-butyl N-[6-[[2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-2-pyridinyl]carbamate?

The canonical SMILES for tert-butyl N-[6-[[2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-2-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1cccc(NC(=O)c2cc(NC(=O)C3C(c4cc(Cl)cc(Cl)c4)C3(Cl)Cl)ccc2Cl)n1.

What is the InChIKey of tert-butyl N-[6-[[2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-2-pyridinyl]carbamate?

The InChIKey is XMFBMYJKTOHLHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Cl5N4O4/c1-26(2,3)40-25(39)36-20-6-4-5-19(34-20)35-23(37)17-12-16(7-8-18(17)30)33-24(38)22-21(27(22,31)32)13-9-14(28)11-15(29)10-13/h4-12,21-22H,1-3H3,(H,33,38)(H2,34,35,36,37,39).

What are the key properties of tert-butyl N-[6-[[2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-2-pyridinyl]carbamate?

tert-butyl N-[6-[[2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-2-pyridinyl]carbamate has a molecular weight of 644.77 g/mol, XLogP of 8.17, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[6-[[2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-2-pyridinyl]carbamate is sourced from PubChem (CID 122630315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).