tert-butyl N-[[4-[5-[[4-[1-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-2,5-difluorophenyl]carbamoyl]thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-cyanatoboranylidenemethyl]carbamate;ethane

C41H54BF2N7O8S — CID 165117992

About tert-butyl N-[[4-[5-[[4-[1-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-2,5-difluorophenyl]carbamoyl]thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-cyanatoboranylidenemethyl]carbamate;ethane

tert-butyl N-[[4-[5-[[4-[1-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-2,5-difluorophenyl]carbamoyl]thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-cyanatoboranylidenemethyl]carbamate;ethane (PubChem CID 165117992) has the molecular formula C41H54BF2N7O8S and a molecular weight of 853.80 g/mol. Its IUPAC name is tert-butyl N-[[4-[5-[[4-[1-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-2,5-difluorophenyl]carbamoyl]thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-cyanatoboranylidenemethyl]carbamate;ethane.

Molecular Properties

• Compound Name: tert-butyl N-[[4-[5-[[4-[1-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-2,5-difluorophenyl]carbamoyl]thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-cyanatoboranylidenemethyl]carbamate;ethane
• PubChem CID: 165117992
• Molecular Formula: C41H54BF2N7O8S
• Molecular Weight: 853.80 g/mol
• Exact Mass: 853.38
• IUPAC Name: tert-butyl N-[[4-[5-[[4-[1-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-2,5-difluorophenyl]carbamoyl]thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-cyanatoboranylidenemethyl]carbamate;ethane
• SMILES: CC.CC(C)(C)OC(=O)/N=C(/NC(=O)OC(C)(C)C)N1CC=C(c2cc(F)c(NC(=O)c3ccc(C4=CCN(/C(=B/OC#N)NC(=O)OC(C)(C)C)CC4)s3)cc2F)CC1
• InChI: InChI=1S/C39H48BF2N7O8S.C2H6/c1-37(2,3)55-34(51)45-32(40-54-22-43)48-16-14-24(15-17-48)29-10-11-30(58-29)31(50)44-28-21-26(41)25(20-27(28)42)23-12-18-49(19-13-23)33(46-35(52)56-38(4,5)6)47-36(53)57-39(7,8)9;1-2/h10-12,14,20-21H,13,15-19H2,1-9H3,(H,44,50)(H,45,51)(H,46,47,52,53);1-2H3
• InChIKey: XDNJTPWRUQGUSL-UHFFFAOYSA-N
• XLogP: 8.03
• TPSA: 183.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	853.80
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[5-[[4-[1-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-2,5-difluorophenyl]carbamoyl]thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-cyanatoboranylidenemethyl]carbamate;ethane?

The IUPAC name of tert-butyl N-[[4-[5-[[4-[1-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-2,5-difluorophenyl]carbamoyl]thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-cyanatoboranylidenemethyl]carbamate;ethane (CID 165117992) is tert-butyl N-[[4-[5-[[4-[1-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-2,5-difluorophenyl]carbamoyl]thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-cyanatoboranylidenemethyl]carbamate;ethane.

What is the SMILES notation for tert-butyl N-[[4-[5-[[4-[1-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-2,5-difluorophenyl]carbamoyl]thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-cyanatoboranylidenemethyl]carbamate;ethane?

The canonical SMILES for tert-butyl N-[[4-[5-[[4-[1-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-2,5-difluorophenyl]carbamoyl]thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-cyanatoboranylidenemethyl]carbamate;ethane is CC.CC(C)(C)OC(=O)/N=C(/NC(=O)OC(C)(C)C)N1CC=C(c2cc(F)c(NC(=O)c3ccc(C4=CCN(/C(=B/OC#N)NC(=O)OC(C)(C)C)CC4)s3)cc2F)CC1.

What is the InChIKey of tert-butyl N-[[4-[5-[[4-[1-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-2,5-difluorophenyl]carbamoyl]thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-cyanatoboranylidenemethyl]carbamate;ethane?

The InChIKey is XDNJTPWRUQGUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48BF2N7O8S.C2H6/c1-37(2,3)55-34(51)45-32(40-54-22-43)48-16-14-24(15-17-48)29-10-11-30(58-29)31(50)44-28-21-26(41)25(20-27(28)42)23-12-18-49(19-13-23)33(46-35(52)56-38(4,5)6)47-36(53)57-39(7,8)9;1-2/h10-12,14,20-21H,13,15-19H2,1-9H3,(H,44,50)(H,45,51)(H,46,47,52,53);1-2H3.

What are the key properties of tert-butyl N-[[4-[5-[[4-[1-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-2,5-difluorophenyl]carbamoyl]thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-cyanatoboranylidenemethyl]carbamate;ethane?

tert-butyl N-[[4-[5-[[4-[1-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-2,5-difluorophenyl]carbamoyl]thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-cyanatoboranylidenemethyl]carbamate;ethane has a molecular weight of 853.80 g/mol, XLogP of 8.03, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[4-[5-[[4-[1-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-2,5-difluorophenyl]carbamoyl]thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-cyanatoboranylidenemethyl]carbamate;ethane is sourced from PubChem (CID 165117992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).