N-[(2S)-1-(benzyl-bromo-diphenyl-λ5-phosphanyl)-3,3-dimethylbutan-2-yl]-4-nitrobenzamide

C32H34BrN2O3P — CID 164677594

IUPACN-[(2S)-1-(benzyl-bromo-diphenyl-λ5-phosphanyl)-3,3-dimethylbutan-2-yl]-4-nitrobenzamide
SMILESCC(C)(C)[C@@H](CP(Br)(Cc1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C32H34BrN2O3P/c1-32(2,3)30(34-31(36)26-19-21-27(22-20-26)35(37)38)24-39(33,28-15-9-5-10-16-28,29-17-11-6-12-18-29)23-25-13-7-4-8-14-25/h4-22,30H,23-24H2,1-3H3,(H,34,36)/t30-/m1/s1
InChIKeyNNZMGFDCAZURDT-SSEXGKCCSA-N
MW605.51 g/mol
LogP7.45
Rot. Bonds9

About N-[(2S)-1-(benzyl-bromo-diphenyl-λ5-phosphanyl)-3,3-dimethylbutan-2-yl]-4-nitrobenzamide

N-[(2S)-1-(benzyl-bromo-diphenyl-λ5-phosphanyl)-3,3-dimethylbutan-2-yl]-4-nitrobenzamide (PubChem CID 164677594) has the molecular formula C32H34BrN2O3P and a molecular weight of 605.51 g/mol. Its IUPAC name is N-[(2S)-1-(benzyl-bromo-diphenyl-λ5-phosphanyl)-3,3-dimethylbutan-2-yl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(2S)-1-(benzyl-bromo-diphenyl-λ5-phosphanyl)-3,3-dimethylbutan-2-yl]-4-nitrobenzamide
PubChem CID164677594
Molecular FormulaC32H34BrN2O3P
Molecular Weight605.51 g/mol
Exact Mass604.15
IUPAC NameN-[(2S)-1-(benzyl-bromo-diphenyl-λ5-phosphanyl)-3,3-dimethylbutan-2-yl]-4-nitrobenzamide
SMILESCC(C)(C)[C@@H](CP(Br)(Cc1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C32H34BrN2O3P/c1-32(2,3)30(34-31(36)26-19-21-27(22-20-26)35(37)38)24-39(33,28-15-9-5-10-16-28,29-17-11-6-12-18-29)23-25-13-7-4-8-14-25/h4-22,30H,23-24H2,1-3H3,(H,34,36)/t30-/m1/s1
InChIKeyNNZMGFDCAZURDT-SSEXGKCCSA-N
XLogP7.45
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.51
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-1-[bromo-[(3-nitrophenyl)methyl]-diphenyl-λ5-phosphanyl]-3-phenylpropan-2-yl]-3,5-bis(trifluoromethyl)benzamide
CID 164672626
N-(2-methyl-1-phenylpropan-2-yl)-4-nitrobenzamide
CID 84568314
N-[(1S)-1-(benzylamino)-2,2,2-trichloroethyl]-4-nitrobenzamide
CID 7035967
N-benzhydryl-4-nitrobenzamide
CID 676068
ethyl 2-[(4-nitrobenzoyl)amino]-3-phenylpropanoate
CID 12607993
N-[(2R)-3-methylbutan-2-yl]-4-nitrobenzamide
CID 92515236
N-[(1S)-2,2,2-tribromo-1-(4-nitroanilino)ethyl]benzamide
CID 98092768
3-methyl-2-[(4-nitrobenzoyl)amino]butanoic acid
CID 3588676
4-[(4-nitrobenzoyl)amino]-N-[(2S)-4-phenylbutan-2-yl]benzamide
CID 7372197
4-nitro-N-[(1R)-2,2,2-trichloro-1-hydroxyethyl]benzamide
CID 786413
dimethyl-[(2S)-2-[(4-nitrobenzoyl)amino]-2-phenylethyl]azanium
CID 8936075
4-nitro-N-[(2S)-1-oxo-3-phenyl-1-piperazin-1-ylpropan-2-yl]benzamide
CID 11406430

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(benzyl-bromo-diphenyl-λ5-phosphanyl)-3,3-dimethylbutan-2-yl]-4-nitrobenzamide?
The IUPAC name of N-[(2S)-1-(benzyl-bromo-diphenyl-λ5-phosphanyl)-3,3-dimethylbutan-2-yl]-4-nitrobenzamide (CID 164677594) is N-[(2S)-1-(benzyl-bromo-diphenyl-λ5-phosphanyl)-3,3-dimethylbutan-2-yl]-4-nitrobenzamide.
What is the SMILES notation for N-[(2S)-1-(benzyl-bromo-diphenyl-λ5-phosphanyl)-3,3-dimethylbutan-2-yl]-4-nitrobenzamide?
The canonical SMILES for N-[(2S)-1-(benzyl-bromo-diphenyl-λ5-phosphanyl)-3,3-dimethylbutan-2-yl]-4-nitrobenzamide is CC(C)(C)[C@@H](CP(Br)(Cc1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(2S)-1-(benzyl-bromo-diphenyl-λ5-phosphanyl)-3,3-dimethylbutan-2-yl]-4-nitrobenzamide?
The InChIKey is NNZMGFDCAZURDT-SSEXGKCCSA-N. The full InChI is InChI=1S/C32H34BrN2O3P/c1-32(2,3)30(34-31(36)26-19-21-27(22-20-26)35(37)38)24-39(33,28-15-9-5-10-16-28,29-17-11-6-12-18-29)23-25-13-7-4-8-14-25/h4-22,30H,23-24H2,1-3H3,(H,34,36)/t30-/m1/s1.
What are the key properties of N-[(2S)-1-(benzyl-bromo-diphenyl-λ5-phosphanyl)-3,3-dimethylbutan-2-yl]-4-nitrobenzamide?
N-[(2S)-1-(benzyl-bromo-diphenyl-λ5-phosphanyl)-3,3-dimethylbutan-2-yl]-4-nitrobenzamide has a molecular weight of 605.51 g/mol, XLogP of 7.45, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(benzyl-bromo-diphenyl-λ5-phosphanyl)-3,3-dimethylbutan-2-yl]-4-nitrobenzamide is sourced from PubChem (CID 164677594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).