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

C34H41BrF5N2O3P — CID 164678881

IUPACtert-butyl N-[1-[[(2S)-1-[bromo-[(2,3,4,5,6-pentafluorophenyl)methyl]-diphenyl-λ5-phosphanyl]-3-methylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)C(NC(=O)OC(C)(C)C)C(=O)N[C@H](CP(Br)(Cc1c(F)c(F)c(F)c(F)c1F)(c1ccccc1)c1ccccc1)C(C)C
InChIInChI=1S/C34H41BrF5N2O3P/c1-20(2)25(41-32(43)31(21(3)4)42-33(44)45-34(5,6)7)19-46(35,22-14-10-8-11-15-22,23-16-12-9-13-17-23)18-24-26(36)28(38)30(40)29(39)27(24)37/h8-17,20-21,25,31H,18-19H2,1-7H3,(H,41,43)(H,42,44)/t25-,31?/m1/s1
InChIKeyGXXSTPBWFDWPKY-KZQYXEPFSA-N
MW731.58 g/mol
LogP8.09
Rot. Bonds11

About tert-butyl N-[1-[[(2S)-1-[bromo-[(2,3,4,5,6-pentafluorophenyl)methyl]-diphenyl-λ5-phosphanyl]-3-methylbutan-2-yl]amino]-3-methyl-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-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 164678881) has the molecular formula C34H41BrF5N2O3P and a molecular weight of 731.58 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-methyl-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-methyl-1-oxobutan-2-yl]carbamate
PubChem CID164678881
Molecular FormulaC34H41BrF5N2O3P
Molecular Weight731.58 g/mol
Exact Mass730.20
IUPAC Nametert-butyl N-[1-[[(2S)-1-[bromo-[(2,3,4,5,6-pentafluorophenyl)methyl]-diphenyl-λ5-phosphanyl]-3-methylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)C(NC(=O)OC(C)(C)C)C(=O)N[C@H](CP(Br)(Cc1c(F)c(F)c(F)c(F)c1F)(c1ccccc1)c1ccccc1)C(C)C
InChIInChI=1S/C34H41BrF5N2O3P/c1-20(2)25(41-32(43)31(21(3)4)42-33(44)45-34(5,6)7)19-46(35,22-14-10-8-11-15-22,23-16-12-9-13-17-23)18-24-26(36)28(38)30(40)29(39)27(24)37/h8-17,20-21,25,31H,18-19H2,1-7H3,(H,41,43)(H,42,44)/t25-,31?/m1/s1
InChIKeyGXXSTPBWFDWPKY-KZQYXEPFSA-N
XLogP8.09
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.58
LogP ≤ 58.09
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-methyl-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-methyl-1-oxobutan-2-yl]carbamate (CID 164678881) is tert-butyl N-[1-[[(2S)-1-[bromo-[(2,3,4,5,6-pentafluorophenyl)methyl]-diphenyl-λ5-phosphanyl]-3-methylbutan-2-yl]amino]-3-methyl-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-methyl-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-methyl-1-oxobutan-2-yl]carbamate is CC(C)C(NC(=O)OC(C)(C)C)C(=O)N[C@H](CP(Br)(Cc1c(F)c(F)c(F)c(F)c1F)(c1ccccc1)c1ccccc1)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-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is GXXSTPBWFDWPKY-KZQYXEPFSA-N. The full InChI is InChI=1S/C34H41BrF5N2O3P/c1-20(2)25(41-32(43)31(21(3)4)42-33(44)45-34(5,6)7)19-46(35,22-14-10-8-11-15-22,23-16-12-9-13-17-23)18-24-26(36)28(38)30(40)29(39)27(24)37/h8-17,20-21,25,31H,18-19H2,1-7H3,(H,41,43)(H,42,44)/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-methyl-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-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 731.58 g/mol, XLogP of 8.09, 11 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-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 164678881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).