dimethylphosphanyl 2-[[2-(benzhydrylcarbamoylhydrazinylidene)-3-[(2-bromoacetyl)amino]hexanoyl]amino]acetate

C26H33BrN5O5P — CID 59042314

IUPACdimethylphosphanyl 2-[[2-(benzhydrylcarbamoylhydrazinylidene)-3-[(2-bromoacetyl)amino]hexanoyl]amino]acetate
SMILESCCCC(NC(=O)CBr)C(=NNC(=O)NC(c1ccccc1)c1ccccc1)C(=O)NCC(=O)OP(C)C
InChIInChI=1S/C26H33BrN5O5P/c1-4-11-20(29-21(33)16-27)24(25(35)28-17-22(34)37-38(2)3)31-32-26(36)30-23(18-12-7-5-8-13-18)19-14-9-6-10-15-19/h5-10,12-15,20,23H,4,11,16-17H2,1-3H3,(H,28,35)(H,29,33)(H2,30,32,36)
InChIKeyZCOQOWCLCMFNLP-UHFFFAOYSA-N
MW606.46 g/mol
LogP3.43
Rot. Bonds13

About dimethylphosphanyl 2-[[2-(benzhydrylcarbamoylhydrazinylidene)-3-[(2-bromoacetyl)amino]hexanoyl]amino]acetate

dimethylphosphanyl 2-[[2-(benzhydrylcarbamoylhydrazinylidene)-3-[(2-bromoacetyl)amino]hexanoyl]amino]acetate (PubChem CID 59042314) has the molecular formula C26H33BrN5O5P and a molecular weight of 606.46 g/mol. Its IUPAC name is dimethylphosphanyl 2-[[2-(benzhydrylcarbamoylhydrazinylidene)-3-[(2-bromoacetyl)amino]hexanoyl]amino]acetate.

Molecular Properties

Compound Namedimethylphosphanyl 2-[[2-(benzhydrylcarbamoylhydrazinylidene)-3-[(2-bromoacetyl)amino]hexanoyl]amino]acetate
PubChem CID59042314
Molecular FormulaC26H33BrN5O5P
Molecular Weight606.46 g/mol
Exact Mass605.14
IUPAC Namedimethylphosphanyl 2-[[2-(benzhydrylcarbamoylhydrazinylidene)-3-[(2-bromoacetyl)amino]hexanoyl]amino]acetate
SMILESCCCC(NC(=O)CBr)C(=NNC(=O)NC(c1ccccc1)c1ccccc1)C(=O)NCC(=O)OP(C)C
InChIInChI=1S/C26H33BrN5O5P/c1-4-11-20(29-21(33)16-27)24(25(35)28-17-22(34)37-38(2)3)31-32-26(36)30-23(18-12-7-5-8-13-18)19-14-9-6-10-15-19/h5-10,12-15,20,23H,4,11,16-17H2,1-3H3,(H,28,35)(H,29,33)(H2,30,32,36)
InChIKeyZCOQOWCLCMFNLP-UHFFFAOYSA-N
XLogP3.43
TPSA137.99 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.46
LogP ≤ 53.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-(benzhydrylcarbamoylhydrazinylidene)-N-[2-[[2-(methylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]-3-[[4-methyl-2-(methylamino)pentanoyl]amino]hexanamide
CID 91324274
tert-butyl (2S,4R)-4-benzamido-2-[[2-(benzhydrylcarbamoylhydrazinylidene)-1-oxo-1-(2-oxopropylamino)hexan-3-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 59992799
(2Z)-3-amino-2-(benzhydrylcarbamoylhydrazinylidene)-N-[2-oxo-2-[(2-oxo-1-phenylpropyl)amino]ethyl]hexanamide;(2Z)-2-(benzhydrylcarbamoylhydrazinylidene)-3-[[2-(methylamino)-3-methylsulfonylpropanoyl]amino]-N-[2-oxo-2-[(2-oxo-1-phenylpropyl)amino]ethyl]hexanamide
CID 91082074
(3S)-3-amino-2-(benzhydrylcarbamoylhydrazinylidene)-N-[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]hexanamide;9H-fluoren-9-ylmethyl N-[(2S)-1-[[(3S)-2-(benzhydrylcarbamoylhydrazinylidene)-1-oxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 161449008
2-(benzhydrylamino)pentanoic acid
CID 65055273
propan-2-yl 2-[[2-[[3-(methylamino)-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate
CID 142090678
2-(benzhydrylcarbamoylamino)acetic acid
CID 43445708
1-benzhydryl-3-prop-2-ynylurea
CID 41304336
1-benzhydryl-3-octadecylurea
CID 142646590
1-[(4-methylphenyl)-phenylmethyl]-3-propylurea
CID 133230842
2-[[(1S)-1-(3-bromophenyl)ethyl]amino]pentanoic acid
CID 83041861
(2S,3S)-2-amino-N-[2-(benzhydrylamino)-2-oxoethyl]-3-methylpentanamide
CID 157238222

Frequently Asked Questions

What is the IUPAC name of dimethylphosphanyl 2-[[2-(benzhydrylcarbamoylhydrazinylidene)-3-[(2-bromoacetyl)amino]hexanoyl]amino]acetate?
The IUPAC name of dimethylphosphanyl 2-[[2-(benzhydrylcarbamoylhydrazinylidene)-3-[(2-bromoacetyl)amino]hexanoyl]amino]acetate (CID 59042314) is dimethylphosphanyl 2-[[2-(benzhydrylcarbamoylhydrazinylidene)-3-[(2-bromoacetyl)amino]hexanoyl]amino]acetate.
What is the SMILES notation for dimethylphosphanyl 2-[[2-(benzhydrylcarbamoylhydrazinylidene)-3-[(2-bromoacetyl)amino]hexanoyl]amino]acetate?
The canonical SMILES for dimethylphosphanyl 2-[[2-(benzhydrylcarbamoylhydrazinylidene)-3-[(2-bromoacetyl)amino]hexanoyl]amino]acetate is CCCC(NC(=O)CBr)C(=NNC(=O)NC(c1ccccc1)c1ccccc1)C(=O)NCC(=O)OP(C)C.
What is the InChIKey of dimethylphosphanyl 2-[[2-(benzhydrylcarbamoylhydrazinylidene)-3-[(2-bromoacetyl)amino]hexanoyl]amino]acetate?
The InChIKey is ZCOQOWCLCMFNLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33BrN5O5P/c1-4-11-20(29-21(33)16-27)24(25(35)28-17-22(34)37-38(2)3)31-32-26(36)30-23(18-12-7-5-8-13-18)19-14-9-6-10-15-19/h5-10,12-15,20,23H,4,11,16-17H2,1-3H3,(H,28,35)(H,29,33)(H2,30,32,36).
What are the key properties of dimethylphosphanyl 2-[[2-(benzhydrylcarbamoylhydrazinylidene)-3-[(2-bromoacetyl)amino]hexanoyl]amino]acetate?
dimethylphosphanyl 2-[[2-(benzhydrylcarbamoylhydrazinylidene)-3-[(2-bromoacetyl)amino]hexanoyl]amino]acetate has a molecular weight of 606.46 g/mol, XLogP of 3.43, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethylphosphanyl 2-[[2-(benzhydrylcarbamoylhydrazinylidene)-3-[(2-bromoacetyl)amino]hexanoyl]amino]acetate is sourced from PubChem (CID 59042314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).