methyl 2-[[4-[[4-(aminooxymethyl)-N-benzylanilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate

C35H39N3O4S — CID 20699776

IUPACmethyl 2-[[4-[[4-(aminooxymethyl)-N-benzylanilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)C(CCSC)NC(=O)c1ccc(CN(Cc2ccccc2)c2ccc(CON)cc2)cc1-c1ccccc1C
InChIInChI=1S/C35H39N3O4S/c1-25-9-7-8-12-30(25)32-21-28(15-18-31(32)34(39)37-33(19-20-43-3)35(40)41-2)23-38(22-26-10-5-4-6-11-26)29-16-13-27(14-17-29)24-42-36/h4-18,21,33H,19-20,22-24,36H2,1-3H3,(H,37,39)
InChIKeyFRJKTVVXWBAFAP-UHFFFAOYSA-N
MW597.78 g/mol
LogP6.28
Rot. Bonds14

About methyl 2-[[4-[[4-(aminooxymethyl)-N-benzylanilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate

methyl 2-[[4-[[4-(aminooxymethyl)-N-benzylanilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate (PubChem CID 20699776) has the molecular formula C35H39N3O4S and a molecular weight of 597.78 g/mol. Its IUPAC name is methyl 2-[[4-[[4-(aminooxymethyl)-N-benzylanilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[4-[[4-(aminooxymethyl)-N-benzylanilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
PubChem CID20699776
Molecular FormulaC35H39N3O4S
Molecular Weight597.78 g/mol
Exact Mass597.27
IUPAC Namemethyl 2-[[4-[[4-(aminooxymethyl)-N-benzylanilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)C(CCSC)NC(=O)c1ccc(CN(Cc2ccccc2)c2ccc(CON)cc2)cc1-c1ccccc1C
InChIInChI=1S/C35H39N3O4S/c1-25-9-7-8-12-30(25)32-21-28(15-18-31(32)34(39)37-33(19-20-43-3)35(40)41-2)23-38(22-26-10-5-4-6-11-26)29-16-13-27(14-17-29)24-42-36/h4-18,21,33H,19-20,22-24,36H2,1-3H3,(H,37,39)
InChIKeyFRJKTVVXWBAFAP-UHFFFAOYSA-N
XLogP6.28
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.78
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 2-[[4-[[4-(aminooxymethyl)-N-benzylanilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl (2S)-2-[[4-[(N-benzyl-4-isocyanoanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 90760300
methyl 2-[[4-[[N-[(3,5-difluorophenyl)methyl]anilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 20699761
2-[[4-[(4-aminoperoxysulfanyl-N-benzylanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20699298
methyl (2S)-2-[[2-(2-methylphenyl)-4-[[N-[(2-methyl-1,3-thiazol-4-yl)methyl]anilino]methyl]benzoyl]amino]-4-methylsulfanylbutanoate
CID 90689889
2-[[4-[[N-[(4-methoxyphenyl)methyl]-4-methylanilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20699328
lithium;(2S)-2-[[4-[(4-acetyl-N-benzylanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
CID 173280189
lithium 2-[[4-[[N-[(4-chlorophenyl)methyl]anilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 20699309
lithium 2-[[4-[(N-benzyl-4-butanoylanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 20699370
methyl 2-[[2-(2-methylphenyl)-4-[(N-(4-methylphenyl)sulfonylanilino)methyl]benzoyl]amino]-4-methylsulfanylbutanoate
CID 20699925
lithium 2-[[4-[[N-[(3-methoxy-5-methylphenyl)methyl]anilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 20699290
lithium 2-[[4-[(3-acetyl-N-benzylanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 20699275
methyl 2-[[4-iodo-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 23436393

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[[4-(aminooxymethyl)-N-benzylanilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl 2-[[4-[[4-(aminooxymethyl)-N-benzylanilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate (CID 20699776) is methyl 2-[[4-[[4-(aminooxymethyl)-N-benzylanilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl 2-[[4-[[4-(aminooxymethyl)-N-benzylanilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl 2-[[4-[[4-(aminooxymethyl)-N-benzylanilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate is COC(=O)C(CCSC)NC(=O)c1ccc(CN(Cc2ccccc2)c2ccc(CON)cc2)cc1-c1ccccc1C.
What is the InChIKey of methyl 2-[[4-[[4-(aminooxymethyl)-N-benzylanilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is FRJKTVVXWBAFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N3O4S/c1-25-9-7-8-12-30(25)32-21-28(15-18-31(32)34(39)37-33(19-20-43-3)35(40)41-2)23-38(22-26-10-5-4-6-11-26)29-16-13-27(14-17-29)24-42-36/h4-18,21,33H,19-20,22-24,36H2,1-3H3,(H,37,39).
What are the key properties of methyl 2-[[4-[[4-(aminooxymethyl)-N-benzylanilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
methyl 2-[[4-[[4-(aminooxymethyl)-N-benzylanilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 597.78 g/mol, XLogP of 6.28, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[[4-(aminooxymethyl)-N-benzylanilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 20699776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).