benzyl N-(2-methylidenebutyl)-N-[(2S)-1-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-2-phenylpent-4-en-2-yl]carbamate;2-(bromomethyl)but-1-ene;bis(carbon dioxide)

C41H47BrF3NO7 — CID 159284916

IUPACbenzyl N-(2-methylidenebutyl)-N-[(2S)-1-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-2-phenylpent-4-en-2-yl]carbamate;2-(bromomethyl)but-1-ene;bis(carbon dioxide)
SMILESC=C(CC)CBr.C=CC[C@@](CO[C@H](C)c1cc(C)cc(C(F)(F)F)c1)(c1ccccc1)N(CC(=C)CC)C(=O)OCc1ccccc1.O=C=O.O=C=O
InChIInChI=1S/C34H38F3NO3.C5H9Br.2CO2/c1-6-18-33(30-16-12-9-13-17-30,24-41-27(5)29-19-26(4)20-31(21-29)34(35,36)37)38(22-25(3)7-2)32(39)40-23-28-14-10-8-11-15-28;1-3-5(2)4-6;2*2-1-3/h6,8-17,19-21,27H,1,3,7,18,22-24H2,2,4-5H3;2-4H2,1H3;;/t27-,33-;;;/m1.../s1
InChIKeyKZJSXAJLZBUGCS-RSOIKELASA-N
MW802.72 g/mol
LogP10.35
Rot. Bonds15

About benzyl N-(2-methylidenebutyl)-N-[(2S)-1-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-2-phenylpent-4-en-2-yl]carbamate;2-(bromomethyl)but-1-ene;bis(carbon dioxide)

benzyl N-(2-methylidenebutyl)-N-[(2S)-1-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-2-phenylpent-4-en-2-yl]carbamate;2-(bromomethyl)but-1-ene;bis(carbon dioxide) (PubChem CID 159284916) has the molecular formula C41H47BrF3NO7 and a molecular weight of 802.72 g/mol. Its IUPAC name is benzyl N-(2-methylidenebutyl)-N-[(2S)-1-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-2-phenylpent-4-en-2-yl]carbamate;2-(bromomethyl)but-1-ene;bis(carbon dioxide).

Molecular Properties

Compound Namebenzyl N-(2-methylidenebutyl)-N-[(2S)-1-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-2-phenylpent-4-en-2-yl]carbamate;2-(bromomethyl)but-1-ene;bis(carbon dioxide)
PubChem CID159284916
Molecular FormulaC41H47BrF3NO7
Molecular Weight802.72 g/mol
Exact Mass801.25
IUPAC Namebenzyl N-(2-methylidenebutyl)-N-[(2S)-1-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-2-phenylpent-4-en-2-yl]carbamate;2-(bromomethyl)but-1-ene;bis(carbon dioxide)
SMILESC=C(CC)CBr.C=CC[C@@](CO[C@H](C)c1cc(C)cc(C(F)(F)F)c1)(c1ccccc1)N(CC(=C)CC)C(=O)OCc1ccccc1.O=C=O.O=C=O
InChIInChI=1S/C34H38F3NO3.C5H9Br.2CO2/c1-6-18-33(30-16-12-9-13-17-30,24-41-27(5)29-19-26(4)20-31(21-29)34(35,36)37)38(22-25(3)7-2)32(39)40-23-28-14-10-8-11-15-28;1-3-5(2)4-6;2*2-1-3/h6,8-17,19-21,27H,1,3,7,18,22-24H2,2,4-5H3;2-4H2,1H3;;/t27-,33-;;;/m1.../s1
InChIKeyKZJSXAJLZBUGCS-RSOIKELASA-N
XLogP10.35
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.72
LogP ≤ 510.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl N-(2-methylidenebutyl)-N-[(2S)-1-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-2-phenylpent-4-en-2-yl]carbamate;2-(bromomethyl)but-1-ene;bis(carbon dioxide)?
The IUPAC name of benzyl N-(2-methylidenebutyl)-N-[(2S)-1-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-2-phenylpent-4-en-2-yl]carbamate;2-(bromomethyl)but-1-ene;bis(carbon dioxide) (CID 159284916) is benzyl N-(2-methylidenebutyl)-N-[(2S)-1-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-2-phenylpent-4-en-2-yl]carbamate;2-(bromomethyl)but-1-ene;bis(carbon dioxide).
What is the SMILES notation for benzyl N-(2-methylidenebutyl)-N-[(2S)-1-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-2-phenylpent-4-en-2-yl]carbamate;2-(bromomethyl)but-1-ene;bis(carbon dioxide)?
The canonical SMILES for benzyl N-(2-methylidenebutyl)-N-[(2S)-1-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-2-phenylpent-4-en-2-yl]carbamate;2-(bromomethyl)but-1-ene;bis(carbon dioxide) is C=C(CC)CBr.C=CC[C@@](CO[C@H](C)c1cc(C)cc(C(F)(F)F)c1)(c1ccccc1)N(CC(=C)CC)C(=O)OCc1ccccc1.O=C=O.O=C=O.
What is the InChIKey of benzyl N-(2-methylidenebutyl)-N-[(2S)-1-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-2-phenylpent-4-en-2-yl]carbamate;2-(bromomethyl)but-1-ene;bis(carbon dioxide)?
The InChIKey is KZJSXAJLZBUGCS-RSOIKELASA-N. The full InChI is InChI=1S/C34H38F3NO3.C5H9Br.2CO2/c1-6-18-33(30-16-12-9-13-17-30,24-41-27(5)29-19-26(4)20-31(21-29)34(35,36)37)38(22-25(3)7-2)32(39)40-23-28-14-10-8-11-15-28;1-3-5(2)4-6;2*2-1-3/h6,8-17,19-21,27H,1,3,7,18,22-24H2,2,4-5H3;2-4H2,1H3;;/t27-,33-;;;/m1.../s1.
What are the key properties of benzyl N-(2-methylidenebutyl)-N-[(2S)-1-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-2-phenylpent-4-en-2-yl]carbamate;2-(bromomethyl)but-1-ene;bis(carbon dioxide)?
benzyl N-(2-methylidenebutyl)-N-[(2S)-1-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-2-phenylpent-4-en-2-yl]carbamate;2-(bromomethyl)but-1-ene;bis(carbon dioxide) has a molecular weight of 802.72 g/mol, XLogP of 10.35, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(2-methylidenebutyl)-N-[(2S)-1-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-2-phenylpent-4-en-2-yl]carbamate;2-(bromomethyl)but-1-ene;bis(carbon dioxide) is sourced from PubChem (CID 159284916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).