tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[[8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate

C42H56F2N6O12S — CID 166177147

About tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[[8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate

tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[[8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate (PubChem CID 166177147) has the molecular formula C42H56F2N6O12S and a molecular weight of 907.00 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[[8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[[8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
• PubChem CID: 166177147
• Molecular Formula: C42H56F2N6O12S
• Molecular Weight: 907.00 g/mol
• Exact Mass: 906.36
• IUPAC Name: tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[[8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
• SMILES: Cn1cc2c3c(c[nH]c3c1=O)CN(c1ncc(F)cc1F)c1cc(C(=O)NCCOCCOCCOCCOCCOCCOCCNC(=O)OC(C)(C)C)c(CS(C)(=O)=O)cc1-2
• InChI: InChI=1S/C42H56F2N6O12S/c1-42(2,3)62-41(53)46-7-9-57-11-13-59-15-17-61-19-18-60-16-14-58-12-10-56-8-6-45-39(51)31-22-35-32(20-28(31)27-63(5,54)55)33-26-49(4)40(52)37-36(33)29(23-47-37)25-50(35)38-34(44)21-30(43)24-48-38/h20-24,26,47H,6-19,25,27H2,1-5H3,(H,45,51)(H,46,53)
• InChIKey: RBOZFSORIZLNDM-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 210.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 25
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	907.00
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[[8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[[8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate (CID 166177147) is tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[[8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[[8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[[8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate is Cn1cc2c3c(c[nH]c3c1=O)CN(c1ncc(F)cc1F)c1cc(C(=O)NCCOCCOCCOCCOCCOCCOCCNC(=O)OC(C)(C)C)c(CS(C)(=O)=O)cc1-2.

What is the InChIKey of tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[[8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?

The InChIKey is RBOZFSORIZLNDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H56F2N6O12S/c1-42(2,3)62-41(53)46-7-9-57-11-13-59-15-17-61-19-18-60-16-14-58-12-10-56-8-6-45-39(51)31-22-35-32(20-28(31)27-63(5,54)55)33-26-49(4)40(52)37-36(33)29(23-47-37)25-50(35)38-34(44)21-30(43)24-48-38/h20-24,26,47H,6-19,25,27H2,1-5H3,(H,45,51)(H,46,53).

What are the key properties of tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[[8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?

tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[[8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 907.00 g/mol, XLogP of 3.76, 25 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[[8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 166177147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).