tert-butyl N-[1-[[(2S)-1-[bromo-[(2,3,4,5,6-pentafluorophenyl)methyl]-diphenyl-λ5-phosphanyl]-3-methylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C35H43BrF5N2O3P — CID 164677698

IUPACtert-butyl N-[1-[[(2S)-1-[bromo-[(2,3,4,5,6-pentafluorophenyl)methyl]-diphenyl-λ5-phosphanyl]-3-methylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@@H](CP(Br)(Cc1c(F)c(F)c(F)c(F)c1F)(c1ccccc1)c1ccccc1)NC(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C35H43BrF5N2O3P/c1-21(2)25(42-32(44)31(34(3,4)5)43-33(45)46-35(6,7)8)20-47(36,22-15-11-9-12-16-22,23-17-13-10-14-18-23)19-24-26(37)28(39)30(41)29(40)27(24)38/h9-18,21,25,31H,19-20H2,1-8H3,(H,42,44)(H,43,45)/t25-,31?/m1/s1
InChIKeyPLYMGVGETYDYNN-KZQYXEPFSA-N
MW745.61 g/mol
LogP8.48
Rot. Bonds10

About tert-butyl N-[1-[[(2S)-1-[bromo-[(2,3,4,5,6-pentafluorophenyl)methyl]-diphenyl-λ5-phosphanyl]-3-methylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[[(2S)-1-[bromo-[(2,3,4,5,6-pentafluorophenyl)methyl]-diphenyl-λ5-phosphanyl]-3-methylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 164677698) has the molecular formula C35H43BrF5N2O3P and a molecular weight of 745.61 g/mol. Its IUPAC name is tert-butyl N-[1-[[(2S)-1-[bromo-[(2,3,4,5,6-pentafluorophenyl)methyl]-diphenyl-λ5-phosphanyl]-3-methylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[(2S)-1-[bromo-[(2,3,4,5,6-pentafluorophenyl)methyl]-diphenyl-λ5-phosphanyl]-3-methylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID164677698
Molecular FormulaC35H43BrF5N2O3P
Molecular Weight745.61 g/mol
Exact Mass744.21
IUPAC Nametert-butyl N-[1-[[(2S)-1-[bromo-[(2,3,4,5,6-pentafluorophenyl)methyl]-diphenyl-λ5-phosphanyl]-3-methylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@@H](CP(Br)(Cc1c(F)c(F)c(F)c(F)c1F)(c1ccccc1)c1ccccc1)NC(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C35H43BrF5N2O3P/c1-21(2)25(42-32(44)31(34(3,4)5)43-33(45)46-35(6,7)8)20-47(36,22-15-11-9-12-16-22,23-17-13-10-14-18-23)19-24-26(37)28(39)30(41)29(40)27(24)38/h9-18,21,25,31H,19-20H2,1-8H3,(H,42,44)(H,43,45)/t25-,31?/m1/s1
InChIKeyPLYMGVGETYDYNN-KZQYXEPFSA-N
XLogP8.48
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.61
LogP ≤ 58.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[(2S)-1-[bromo-[(2,3,4,5,6-pentafluorophenyl)methyl]-diphenyl-λ5-phosphanyl]-3-methylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[(2S)-1-[bromo-[(2,3,4,5,6-pentafluorophenyl)methyl]-diphenyl-λ5-phosphanyl]-3-methylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 164677698) is tert-butyl N-[1-[[(2S)-1-[bromo-[(2,3,4,5,6-pentafluorophenyl)methyl]-diphenyl-λ5-phosphanyl]-3-methylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[(2S)-1-[bromo-[(2,3,4,5,6-pentafluorophenyl)methyl]-diphenyl-λ5-phosphanyl]-3-methylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[(2S)-1-[bromo-[(2,3,4,5,6-pentafluorophenyl)methyl]-diphenyl-λ5-phosphanyl]-3-methylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CC(C)[C@@H](CP(Br)(Cc1c(F)c(F)c(F)c(F)c1F)(c1ccccc1)c1ccccc1)NC(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[[(2S)-1-[bromo-[(2,3,4,5,6-pentafluorophenyl)methyl]-diphenyl-λ5-phosphanyl]-3-methylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is PLYMGVGETYDYNN-KZQYXEPFSA-N. The full InChI is InChI=1S/C35H43BrF5N2O3P/c1-21(2)25(42-32(44)31(34(3,4)5)43-33(45)46-35(6,7)8)20-47(36,22-15-11-9-12-16-22,23-17-13-10-14-18-23)19-24-26(37)28(39)30(41)29(40)27(24)38/h9-18,21,25,31H,19-20H2,1-8H3,(H,42,44)(H,43,45)/t25-,31?/m1/s1.
What are the key properties of tert-butyl N-[1-[[(2S)-1-[bromo-[(2,3,4,5,6-pentafluorophenyl)methyl]-diphenyl-λ5-phosphanyl]-3-methylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[1-[[(2S)-1-[bromo-[(2,3,4,5,6-pentafluorophenyl)methyl]-diphenyl-λ5-phosphanyl]-3-methylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 745.61 g/mol, XLogP of 8.48, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[(2S)-1-[bromo-[(2,3,4,5,6-pentafluorophenyl)methyl]-diphenyl-λ5-phosphanyl]-3-methylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 164677698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).