tert-butyl N-[(1S,3R,5S)-3-[3-[[6-[2,6-difluoro-4-[1-tri(propan-2-yl)silyloxyethyl]phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylcyclohexyl]carbamate

C40H55F3N4O4Si — CID 86670174

About tert-butyl N-[(1S,3R,5S)-3-[3-[[6-[2,6-difluoro-4-[1-tri(propan-2-yl)silyloxyethyl]phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylcyclohexyl]carbamate

tert-butyl N-[(1S,3R,5S)-3-[3-[[6-[2,6-difluoro-4-[1-tri(propan-2-yl)silyloxyethyl]phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylcyclohexyl]carbamate (PubChem CID 86670174) has the molecular formula C40H55F3N4O4Si and a molecular weight of 740.98 g/mol. Its IUPAC name is tert-butyl N-[(1S,3R,5S)-3-[3-[[6-[2,6-difluoro-4-[1-tri(propan-2-yl)silyloxyethyl]phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylcyclohexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S,3R,5S)-3-[3-[[6-[2,6-difluoro-4-[1-tri(propan-2-yl)silyloxyethyl]phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylcyclohexyl]carbamate
• PubChem CID: 86670174
• Molecular Formula: C40H55F3N4O4Si
• Molecular Weight: 740.98 g/mol
• Exact Mass: 740.39
• IUPAC Name: tert-butyl N-[(1S,3R,5S)-3-[3-[[6-[2,6-difluoro-4-[1-tri(propan-2-yl)silyloxyethyl]phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylcyclohexyl]carbamate
• SMILES: CC(O[Si](C(C)C)(C(C)C)C(C)C)c1cc(F)c(-c2nc(C(=O)Nc3cnccc3[C@@H]3C[C@H](C)C[C@H](NC(=O)OC(C)(C)C)C3)ccc2F)c(F)c1
• InChI: InChI=1S/C40H55F3N4O4Si/c1-22(2)52(23(3)4,24(5)6)51-26(8)27-19-32(42)36(33(43)20-27)37-31(41)12-13-34(46-37)38(48)47-35-21-44-15-14-30(35)28-16-25(7)17-29(18-28)45-39(49)50-40(9,10)11/h12-15,19-26,28-29H,16-18H2,1-11H3,(H,45,49)(H,47,48)/t25-,26?,28+,29-/m0/s1
• InChIKey: OXFMTQZLEIZCMO-DQLFVPTDSA-N
• XLogP: 10.86
• TPSA: 102.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.98
LogP ≤ 5	10.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,3R,5S)-3-[3-[[6-[2,6-difluoro-4-[1-tri(propan-2-yl)silyloxyethyl]phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylcyclohexyl]carbamate?

The IUPAC name of tert-butyl N-[(1S,3R,5S)-3-[3-[[6-[2,6-difluoro-4-[1-tri(propan-2-yl)silyloxyethyl]phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylcyclohexyl]carbamate (CID 86670174) is tert-butyl N-[(1S,3R,5S)-3-[3-[[6-[2,6-difluoro-4-[1-tri(propan-2-yl)silyloxyethyl]phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylcyclohexyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S,3R,5S)-3-[3-[[6-[2,6-difluoro-4-[1-tri(propan-2-yl)silyloxyethyl]phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylcyclohexyl]carbamate?

The canonical SMILES for tert-butyl N-[(1S,3R,5S)-3-[3-[[6-[2,6-difluoro-4-[1-tri(propan-2-yl)silyloxyethyl]phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylcyclohexyl]carbamate is CC(O[Si](C(C)C)(C(C)C)C(C)C)c1cc(F)c(-c2nc(C(=O)Nc3cnccc3[C@@H]3C[C@H](C)C[C@H](NC(=O)OC(C)(C)C)C3)ccc2F)c(F)c1.

What is the InChIKey of tert-butyl N-[(1S,3R,5S)-3-[3-[[6-[2,6-difluoro-4-[1-tri(propan-2-yl)silyloxyethyl]phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylcyclohexyl]carbamate?

The InChIKey is OXFMTQZLEIZCMO-DQLFVPTDSA-N. The full InChI is InChI=1S/C40H55F3N4O4Si/c1-22(2)52(23(3)4,24(5)6)51-26(8)27-19-32(42)36(33(43)20-27)37-31(41)12-13-34(46-37)38(48)47-35-21-44-15-14-30(35)28-16-25(7)17-29(18-28)45-39(49)50-40(9,10)11/h12-15,19-26,28-29H,16-18H2,1-11H3,(H,45,49)(H,47,48)/t25-,26?,28+,29-/m0/s1.

What are the key properties of tert-butyl N-[(1S,3R,5S)-3-[3-[[6-[2,6-difluoro-4-[1-tri(propan-2-yl)silyloxyethyl]phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylcyclohexyl]carbamate?

tert-butyl N-[(1S,3R,5S)-3-[3-[[6-[2,6-difluoro-4-[1-tri(propan-2-yl)silyloxyethyl]phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylcyclohexyl]carbamate has a molecular weight of 740.98 g/mol, XLogP of 10.86, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S,3R,5S)-3-[3-[[6-[2,6-difluoro-4-[1-tri(propan-2-yl)silyloxyethyl]phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylcyclohexyl]carbamate is sourced from PubChem (CID 86670174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).