methyl (2S)-3-[[N-[(4-chlorophenyl)methyl]-N'-[4-[[5-(fluoromethyl)-2-pyridinyl]oxy]phenyl]-N-formylcarbamimidoyl]carbamoyl-methylamino]-2-methylpropanoate

C28H29ClFN5O5 — CID 144757154

IUPACmethyl (2S)-3-[[N-[(4-chlorophenyl)methyl]-N'-[4-[[5-(fluoromethyl)-2-pyridinyl]oxy]phenyl]-N-formylcarbamimidoyl]carbamoyl-methylamino]-2-methylpropanoate
SMILESCOC(=O)[C@@H](C)CN(C)C(=O)N/C(=N\c1ccc(Oc2ccc(CF)cn2)cc1)N(C=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C28H29ClFN5O5/c1-19(26(37)39-3)16-34(2)28(38)33-27(35(18-36)17-20-4-7-22(29)8-5-20)32-23-9-11-24(12-10-23)40-25-13-6-21(14-30)15-31-25/h4-13,15,18-19H,14,16-17H2,1-3H3,(H,32,33,38)/t19-/m0/s1
InChIKeyXVXZVDCXIMNQBF-IBGZPJMESA-N
MW570.02 g/mol
LogP5.09
Rot. Bonds10

About methyl (2S)-3-[[N-[(4-chlorophenyl)methyl]-N'-[4-[[5-(fluoromethyl)-2-pyridinyl]oxy]phenyl]-N-formylcarbamimidoyl]carbamoyl-methylamino]-2-methylpropanoate

methyl (2S)-3-[[N-[(4-chlorophenyl)methyl]-N'-[4-[[5-(fluoromethyl)-2-pyridinyl]oxy]phenyl]-N-formylcarbamimidoyl]carbamoyl-methylamino]-2-methylpropanoate (PubChem CID 144757154) has the molecular formula C28H29ClFN5O5 and a molecular weight of 570.02 g/mol. Its IUPAC name is methyl (2S)-3-[[N-[(4-chlorophenyl)methyl]-N'-[4-[[5-(fluoromethyl)-2-pyridinyl]oxy]phenyl]-N-formylcarbamimidoyl]carbamoyl-methylamino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[[N-[(4-chlorophenyl)methyl]-N'-[4-[[5-(fluoromethyl)-2-pyridinyl]oxy]phenyl]-N-formylcarbamimidoyl]carbamoyl-methylamino]-2-methylpropanoate
PubChem CID144757154
Molecular FormulaC28H29ClFN5O5
Molecular Weight570.02 g/mol
Exact Mass569.18
IUPAC Namemethyl (2S)-3-[[N-[(4-chlorophenyl)methyl]-N'-[4-[[5-(fluoromethyl)-2-pyridinyl]oxy]phenyl]-N-formylcarbamimidoyl]carbamoyl-methylamino]-2-methylpropanoate
SMILESCOC(=O)[C@@H](C)CN(C)C(=O)N/C(=N\c1ccc(Oc2ccc(CF)cn2)cc1)N(C=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C28H29ClFN5O5/c1-19(26(37)39-3)16-34(2)28(38)33-27(35(18-36)17-20-4-7-22(29)8-5-20)32-23-9-11-24(12-10-23)40-25-13-6-21(14-30)15-31-25/h4-13,15,18-19H,14,16-17H2,1-3H3,(H,32,33,38)/t19-/m0/s1
InChIKeyXVXZVDCXIMNQBF-IBGZPJMESA-N
XLogP5.09
TPSA113.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.02
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl (2S)-3-[[N-[(4-chlorophenyl)methyl]-N'-[4-[[5-(fluoromethyl)-2-pyridinyl]oxy]phenyl]-N-formylcarbamimidoyl]carbamoyl-methylamino]-2-methylpropanoate with MolForge

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Related Compounds

N-[6-(4-chlorophenoxy)-3-pyridinyl]-N'-[[4-(difluoromethoxy)phenyl]methyl]-N'-methyloxamide
CID 71937273
N-[[6-(4-chlorophenoxy)-3-pyridinyl]methyl]-2-methylpropan-1-amine
CID 62296432
1-[6-(4-chlorophenoxy)-3-pyridinyl]butan-2-amine
CID 80640336
methyl 3-(4-chlorophenoxy)-2-methylpropanoate
CID 43537622
methyl (2S)-3-(4-chlorophenyl)-2-methylpropanoate
CID 40999700
methyl N-[5-chloro-6-(chloromethyl)pyrimidin-4-yl]-N-[2-[4-[[5-(fluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]carbamate
CID 118344918
methyl 4-[[5-(hydroxymethyl)-2-pyridinyl]oxy]benzoate
CID 138986702
3-amino-N-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]-2-methylbutanamide
CID 120503351
4-[[5-[(3-methylbutylamino)methyl]-2-pyridinyl]oxy]benzamide
CID 59730124
methyl 5-(4-chlorophenoxy)pyrazine-2-carboxylate
CID 114059645
ethyl 2-[4-[(5-chloro-2-pyridinyl)oxy]anilino]propanoate
CID 141431371
methyl (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-[(5-fluoro-2-pyridinyl)oxy]anilino]-2,6-dioxo-1,3-diazinan-1-yl]-2-methylbutanoate
CID 134823278

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[[N-[(4-chlorophenyl)methyl]-N'-[4-[[5-(fluoromethyl)-2-pyridinyl]oxy]phenyl]-N-formylcarbamimidoyl]carbamoyl-methylamino]-2-methylpropanoate?
The IUPAC name of methyl (2S)-3-[[N-[(4-chlorophenyl)methyl]-N'-[4-[[5-(fluoromethyl)-2-pyridinyl]oxy]phenyl]-N-formylcarbamimidoyl]carbamoyl-methylamino]-2-methylpropanoate (CID 144757154) is methyl (2S)-3-[[N-[(4-chlorophenyl)methyl]-N'-[4-[[5-(fluoromethyl)-2-pyridinyl]oxy]phenyl]-N-formylcarbamimidoyl]carbamoyl-methylamino]-2-methylpropanoate.
What is the SMILES notation for methyl (2S)-3-[[N-[(4-chlorophenyl)methyl]-N'-[4-[[5-(fluoromethyl)-2-pyridinyl]oxy]phenyl]-N-formylcarbamimidoyl]carbamoyl-methylamino]-2-methylpropanoate?
The canonical SMILES for methyl (2S)-3-[[N-[(4-chlorophenyl)methyl]-N'-[4-[[5-(fluoromethyl)-2-pyridinyl]oxy]phenyl]-N-formylcarbamimidoyl]carbamoyl-methylamino]-2-methylpropanoate is COC(=O)[C@@H](C)CN(C)C(=O)N/C(=N\c1ccc(Oc2ccc(CF)cn2)cc1)N(C=O)Cc1ccc(Cl)cc1.
What is the InChIKey of methyl (2S)-3-[[N-[(4-chlorophenyl)methyl]-N'-[4-[[5-(fluoromethyl)-2-pyridinyl]oxy]phenyl]-N-formylcarbamimidoyl]carbamoyl-methylamino]-2-methylpropanoate?
The InChIKey is XVXZVDCXIMNQBF-IBGZPJMESA-N. The full InChI is InChI=1S/C28H29ClFN5O5/c1-19(26(37)39-3)16-34(2)28(38)33-27(35(18-36)17-20-4-7-22(29)8-5-20)32-23-9-11-24(12-10-23)40-25-13-6-21(14-30)15-31-25/h4-13,15,18-19H,14,16-17H2,1-3H3,(H,32,33,38)/t19-/m0/s1.
What are the key properties of methyl (2S)-3-[[N-[(4-chlorophenyl)methyl]-N'-[4-[[5-(fluoromethyl)-2-pyridinyl]oxy]phenyl]-N-formylcarbamimidoyl]carbamoyl-methylamino]-2-methylpropanoate?
methyl (2S)-3-[[N-[(4-chlorophenyl)methyl]-N'-[4-[[5-(fluoromethyl)-2-pyridinyl]oxy]phenyl]-N-formylcarbamimidoyl]carbamoyl-methylamino]-2-methylpropanoate has a molecular weight of 570.02 g/mol, XLogP of 5.09, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[[N-[(4-chlorophenyl)methyl]-N'-[4-[[5-(fluoromethyl)-2-pyridinyl]oxy]phenyl]-N-formylcarbamimidoyl]carbamoyl-methylamino]-2-methylpropanoate is sourced from PubChem (CID 144757154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).