methyl 3-[[(2R)-2-[(4-nitrophenyl)sulfonylamino]-5-oxo-5-phenylmethoxypentanoyl]amino]benzoate

C26H25N3O9S — CID 139811794

IUPACmethyl 3-[[(2R)-2-[(4-nitrophenyl)sulfonylamino]-5-oxo-5-phenylmethoxypentanoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)[C@@H](CCC(=O)OCc2ccccc2)NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C26H25N3O9S/c1-37-26(32)19-8-5-9-20(16-19)27-25(31)23(14-15-24(30)38-17-18-6-3-2-4-7-18)28-39(35,36)22-12-10-21(11-13-22)29(33)34/h2-13,16,23,28H,14-15,17H2,1H3,(H,27,31)/t23-/m1/s1
InChIKeyFZWHLLOZFKIDIR-HSZRJFAPSA-N
MW555.57 g/mol
LogP3.19
Rot. Bonds12

About methyl 3-[[(2R)-2-[(4-nitrophenyl)sulfonylamino]-5-oxo-5-phenylmethoxypentanoyl]amino]benzoate

methyl 3-[[(2R)-2-[(4-nitrophenyl)sulfonylamino]-5-oxo-5-phenylmethoxypentanoyl]amino]benzoate (PubChem CID 139811794) has the molecular formula C26H25N3O9S and a molecular weight of 555.57 g/mol. Its IUPAC name is methyl 3-[[(2R)-2-[(4-nitrophenyl)sulfonylamino]-5-oxo-5-phenylmethoxypentanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(2R)-2-[(4-nitrophenyl)sulfonylamino]-5-oxo-5-phenylmethoxypentanoyl]amino]benzoate
PubChem CID139811794
Molecular FormulaC26H25N3O9S
Molecular Weight555.57 g/mol
Exact Mass555.13
IUPAC Namemethyl 3-[[(2R)-2-[(4-nitrophenyl)sulfonylamino]-5-oxo-5-phenylmethoxypentanoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)[C@@H](CCC(=O)OCc2ccccc2)NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C26H25N3O9S/c1-37-26(32)19-8-5-9-20(16-19)27-25(31)23(14-15-24(30)38-17-18-6-3-2-4-7-18)28-39(35,36)22-12-10-21(11-13-22)29(33)34/h2-13,16,23,28H,14-15,17H2,1H3,(H,27,31)/t23-/m1/s1
InChIKeyFZWHLLOZFKIDIR-HSZRJFAPSA-N
XLogP3.19
TPSA171.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.57
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylmethoxypentanoyl]amino]benzoate
CID 139811767
methyl 3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylmethoxypentanoyl]amino]benzoate
CID 139811804
methyl 3-[[(2S)-2-[[4-(octadecanoylamino)benzoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]benzoate
CID 139811818
(3-nitrophenyl)methyl 3-(2-methylpropanoylamino)benzoate
CID 965891
methyl 3-[2-[(4-fluorophenyl)sulfonylamino]butanoylamino]benzoate
CID 110499298
N-(3-acetylphenyl)-2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 43890775
(2S)-2-[(4-fluorophenyl)sulfonylamino]-N-(3-nitrophenyl)-3-phenylpropanamide
CID 28541083
2-[(4-fluorophenyl)sulfonylamino]-N-(3-nitrophenyl)-3-phenylpropanamide
CID 43871262
(3-nitrophenyl)methyl 3-acetamidobenzoate
CID 2582139
benzyl 3-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate
CID 22564869
(2S)-N-(3-acetylphenyl)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanamide
CID 28541081
(2R)-4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(3-nitrophenyl)pentanamide
CID 9411090

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2R)-2-[(4-nitrophenyl)sulfonylamino]-5-oxo-5-phenylmethoxypentanoyl]amino]benzoate?
The IUPAC name of methyl 3-[[(2R)-2-[(4-nitrophenyl)sulfonylamino]-5-oxo-5-phenylmethoxypentanoyl]amino]benzoate (CID 139811794) is methyl 3-[[(2R)-2-[(4-nitrophenyl)sulfonylamino]-5-oxo-5-phenylmethoxypentanoyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[(2R)-2-[(4-nitrophenyl)sulfonylamino]-5-oxo-5-phenylmethoxypentanoyl]amino]benzoate?
The canonical SMILES for methyl 3-[[(2R)-2-[(4-nitrophenyl)sulfonylamino]-5-oxo-5-phenylmethoxypentanoyl]amino]benzoate is COC(=O)c1cccc(NC(=O)[C@@H](CCC(=O)OCc2ccccc2)NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of methyl 3-[[(2R)-2-[(4-nitrophenyl)sulfonylamino]-5-oxo-5-phenylmethoxypentanoyl]amino]benzoate?
The InChIKey is FZWHLLOZFKIDIR-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H25N3O9S/c1-37-26(32)19-8-5-9-20(16-19)27-25(31)23(14-15-24(30)38-17-18-6-3-2-4-7-18)28-39(35,36)22-12-10-21(11-13-22)29(33)34/h2-13,16,23,28H,14-15,17H2,1H3,(H,27,31)/t23-/m1/s1.
What are the key properties of methyl 3-[[(2R)-2-[(4-nitrophenyl)sulfonylamino]-5-oxo-5-phenylmethoxypentanoyl]amino]benzoate?
methyl 3-[[(2R)-2-[(4-nitrophenyl)sulfonylamino]-5-oxo-5-phenylmethoxypentanoyl]amino]benzoate has a molecular weight of 555.57 g/mol, XLogP of 3.19, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2R)-2-[(4-nitrophenyl)sulfonylamino]-5-oxo-5-phenylmethoxypentanoyl]amino]benzoate is sourced from PubChem (CID 139811794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).