methyl 2-chloro-5-[2-[(4-fluorophenyl)methylcarbamoylamino]pentanoylamino]benzoate

C21H23ClFN3O4 — CID 55556722

IUPACmethyl 2-chloro-5-[2-[(4-fluorophenyl)methylcarbamoylamino]pentanoylamino]benzoate
SMILESCCCC(NC(=O)NCc1ccc(F)cc1)C(=O)Nc1ccc(Cl)c(C(=O)OC)c1
InChIInChI=1S/C21H23ClFN3O4/c1-3-4-18(26-21(29)24-12-13-5-7-14(23)8-6-13)19(27)25-15-9-10-17(22)16(11-15)20(28)30-2/h5-11,18H,3-4,12H2,1-2H3,(H,25,27)(H2,24,26,29)
InChIKeyISALLJLBBUGJFJ-UHFFFAOYSA-N
MW435.88 g/mol
LogP3.87
Rot. Bonds8

About methyl 2-chloro-5-[2-[(4-fluorophenyl)methylcarbamoylamino]pentanoylamino]benzoate

methyl 2-chloro-5-[2-[(4-fluorophenyl)methylcarbamoylamino]pentanoylamino]benzoate (PubChem CID 55556722) has the molecular formula C21H23ClFN3O4 and a molecular weight of 435.88 g/mol. Its IUPAC name is methyl 2-chloro-5-[2-[(4-fluorophenyl)methylcarbamoylamino]pentanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-[2-[(4-fluorophenyl)methylcarbamoylamino]pentanoylamino]benzoate
PubChem CID55556722
Molecular FormulaC21H23ClFN3O4
Molecular Weight435.88 g/mol
Exact Mass435.14
IUPAC Namemethyl 2-chloro-5-[2-[(4-fluorophenyl)methylcarbamoylamino]pentanoylamino]benzoate
SMILESCCCC(NC(=O)NCc1ccc(F)cc1)C(=O)Nc1ccc(Cl)c(C(=O)OC)c1
InChIInChI=1S/C21H23ClFN3O4/c1-3-4-18(26-21(29)24-12-13-5-7-14(23)8-6-13)19(27)25-15-9-10-17(22)16(11-15)20(28)30-2/h5-11,18H,3-4,12H2,1-2H3,(H,25,27)(H2,24,26,29)
InChIKeyISALLJLBBUGJFJ-UHFFFAOYSA-N
XLogP3.87
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.88
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze methyl 2-chloro-5-[2-[(4-fluorophenyl)methylcarbamoylamino]pentanoylamino]benzoate with MolForge

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Related Compounds

N-(4-chloro-3-cyanophenyl)-2-[(4-fluorophenyl)methylcarbamoylamino]pentanamide
CID 55541822
N-(4-fluorophenyl)-2-[(4-fluorophenyl)methylcarbamoylamino]pentanamide
CID 24640357
2-[(4-fluorophenyl)methylcarbamoylamino]-N-(6-methoxy-3-pyridinyl)pentanamide
CID 24605807
2-[(4-fluorophenyl)methylcarbamoylamino]-N-(4-methoxy-3-sulfamoylphenyl)pentanamide
CID 24634494
2-[(4-fluorophenyl)methylcarbamoylamino]-N-(1H-indazol-5-yl)pentanamide
CID 71943301
(2R)-2-[(4-fluorophenyl)methylcarbamoylamino]-N-(2-methoxyethyl)pentanamide
CID 99808381
(2S)-2-[(4-fluorophenyl)methylcarbamoylamino]-N-(2-methyl-1,3-benzoxazol-5-yl)pentanamide
CID 41181659
N-(2-acetamidoethyl)-2-[(4-fluorophenyl)methylcarbamoylamino]pentanamide
CID 134057507
2-[(4-fluorophenyl)methylcarbamoylamino]-N-[3-(pyridin-2-ylmethoxy)phenyl]pentanamide
CID 55679433
N-[1-(2-chlorophenyl)ethyl]-2-[(4-fluorophenyl)methylcarbamoylamino]pentanamide
CID 42933788
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-fluorophenyl)methylcarbamoylamino]pentanamide
CID 24606174
N-(cyclohexylmethyl)-2-[(4-fluorophenyl)methylcarbamoylamino]pentanamide
CID 24678029

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-[2-[(4-fluorophenyl)methylcarbamoylamino]pentanoylamino]benzoate?
The IUPAC name of methyl 2-chloro-5-[2-[(4-fluorophenyl)methylcarbamoylamino]pentanoylamino]benzoate (CID 55556722) is methyl 2-chloro-5-[2-[(4-fluorophenyl)methylcarbamoylamino]pentanoylamino]benzoate.
What is the SMILES notation for methyl 2-chloro-5-[2-[(4-fluorophenyl)methylcarbamoylamino]pentanoylamino]benzoate?
The canonical SMILES for methyl 2-chloro-5-[2-[(4-fluorophenyl)methylcarbamoylamino]pentanoylamino]benzoate is CCCC(NC(=O)NCc1ccc(F)cc1)C(=O)Nc1ccc(Cl)c(C(=O)OC)c1.
What is the InChIKey of methyl 2-chloro-5-[2-[(4-fluorophenyl)methylcarbamoylamino]pentanoylamino]benzoate?
The InChIKey is ISALLJLBBUGJFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFN3O4/c1-3-4-18(26-21(29)24-12-13-5-7-14(23)8-6-13)19(27)25-15-9-10-17(22)16(11-15)20(28)30-2/h5-11,18H,3-4,12H2,1-2H3,(H,25,27)(H2,24,26,29).
What are the key properties of methyl 2-chloro-5-[2-[(4-fluorophenyl)methylcarbamoylamino]pentanoylamino]benzoate?
methyl 2-chloro-5-[2-[(4-fluorophenyl)methylcarbamoylamino]pentanoylamino]benzoate has a molecular weight of 435.88 g/mol, XLogP of 3.87, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-[2-[(4-fluorophenyl)methylcarbamoylamino]pentanoylamino]benzoate is sourced from PubChem (CID 55556722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).