methyl (2S)-3-[4-[2-[cyclohexanecarbonyl(methyl)amino]ethoxy]phenyl]-2-[(5-phenyl-1,3-thiazol-2-yl)amino]propanoate

C29H35N3O4S — CID 11642150

IUPACmethyl (2S)-3-[4-[2-[cyclohexanecarbonyl(methyl)amino]ethoxy]phenyl]-2-[(5-phenyl-1,3-thiazol-2-yl)amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OCCN(C)C(=O)C2CCCCC2)cc1)Nc1ncc(-c2ccccc2)s1
InChIInChI=1S/C29H35N3O4S/c1-32(27(33)23-11-7-4-8-12-23)17-18-36-24-15-13-21(14-16-24)19-25(28(34)35-2)31-29-30-20-26(37-29)22-9-5-3-6-10-22/h3,5-6,9-10,13-16,20,23,25H,4,7-8,11-12,17-19H2,1-2H3,(H,30,31)/t25-/m0/s1
InChIKeyLJRDJVYUZWNPBM-VWLOTQADSA-N
MW521.68 g/mol
LogP5.42
Rot. Bonds11

About methyl (2S)-3-[4-[2-[cyclohexanecarbonyl(methyl)amino]ethoxy]phenyl]-2-[(5-phenyl-1,3-thiazol-2-yl)amino]propanoate

methyl (2S)-3-[4-[2-[cyclohexanecarbonyl(methyl)amino]ethoxy]phenyl]-2-[(5-phenyl-1,3-thiazol-2-yl)amino]propanoate (PubChem CID 11642150) has the molecular formula C29H35N3O4S and a molecular weight of 521.68 g/mol. Its IUPAC name is methyl (2S)-3-[4-[2-[cyclohexanecarbonyl(methyl)amino]ethoxy]phenyl]-2-[(5-phenyl-1,3-thiazol-2-yl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[4-[2-[cyclohexanecarbonyl(methyl)amino]ethoxy]phenyl]-2-[(5-phenyl-1,3-thiazol-2-yl)amino]propanoate
PubChem CID11642150
Molecular FormulaC29H35N3O4S
Molecular Weight521.68 g/mol
Exact Mass521.23
IUPAC Namemethyl (2S)-3-[4-[2-[cyclohexanecarbonyl(methyl)amino]ethoxy]phenyl]-2-[(5-phenyl-1,3-thiazol-2-yl)amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OCCN(C)C(=O)C2CCCCC2)cc1)Nc1ncc(-c2ccccc2)s1
InChIInChI=1S/C29H35N3O4S/c1-32(27(33)23-11-7-4-8-12-23)17-18-36-24-15-13-21(14-16-24)19-25(28(34)35-2)31-29-30-20-26(37-29)22-9-5-3-6-10-22/h3,5-6,9-10,13-16,20,23,25H,4,7-8,11-12,17-19H2,1-2H3,(H,30,31)/t25-/m0/s1
InChIKeyLJRDJVYUZWNPBM-VWLOTQADSA-N
XLogP5.42
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.68
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-(2-benzoylanilino)-3-[4-[2-[3-chloro-N-(cyclopentanecarbonyl)anilino]ethoxy]phenyl]propanoate
CID 69127725
methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[N-(cyclobutanecarbonyl)-3-methoxyanilino]ethoxy]phenyl]propanoate
CID 69125619
methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[cyclopropanecarbonyl(naphthalen-1-yl)amino]ethoxy]phenyl]propanoate
CID 69125991
methyl 2-(2-benzoylanilino)-3-[4-[2-[cyclohexyl-(2,2,2-trifluoroacetyl)amino]ethoxy]phenyl]propanoate
CID 87706850
methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[N-(cyclopropanecarbonyl)-3-methoxyanilino]ethoxy]phenyl]propanoate
CID 69126778
methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[4-chloro-N-(cyclopropanecarbonyl)anilino]ethoxy]phenyl]propanoate
CID 69145255
methyl 2-(2-benzoylanilino)-3-[4-[3-[2-(cyclopentanecarbonyl)anilino]propoxy]phenyl]propanoate
CID 69128332
methyl 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[N-(cyclopentanecarbonyl)anilino]propanoate
CID 70227478
methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[N-(3-cyclohexylpropanoyl)anilino]ethoxy]phenyl]propanoate
CID 69126149
methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[N-(cyclopropanecarbonyl)-3-fluoroanilino]propoxy]phenyl]propanoate
CID 69125846
methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[benzyl(3-cyclohexylpropanoyl)amino]ethoxy]phenyl]propanoate
CID 69127393
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;2-chloro-5-phenyl-1,3-oxazole;methyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate;methyl (2S)-3-(4-hydroxyphenyl)-2-[(5-phenyl-1,3-thiazol-2-yl)amino]propanoate;hydrochloride
CID 161491706

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[4-[2-[cyclohexanecarbonyl(methyl)amino]ethoxy]phenyl]-2-[(5-phenyl-1,3-thiazol-2-yl)amino]propanoate?
The IUPAC name of methyl (2S)-3-[4-[2-[cyclohexanecarbonyl(methyl)amino]ethoxy]phenyl]-2-[(5-phenyl-1,3-thiazol-2-yl)amino]propanoate (CID 11642150) is methyl (2S)-3-[4-[2-[cyclohexanecarbonyl(methyl)amino]ethoxy]phenyl]-2-[(5-phenyl-1,3-thiazol-2-yl)amino]propanoate.
What is the SMILES notation for methyl (2S)-3-[4-[2-[cyclohexanecarbonyl(methyl)amino]ethoxy]phenyl]-2-[(5-phenyl-1,3-thiazol-2-yl)amino]propanoate?
The canonical SMILES for methyl (2S)-3-[4-[2-[cyclohexanecarbonyl(methyl)amino]ethoxy]phenyl]-2-[(5-phenyl-1,3-thiazol-2-yl)amino]propanoate is COC(=O)[C@H](Cc1ccc(OCCN(C)C(=O)C2CCCCC2)cc1)Nc1ncc(-c2ccccc2)s1.
What is the InChIKey of methyl (2S)-3-[4-[2-[cyclohexanecarbonyl(methyl)amino]ethoxy]phenyl]-2-[(5-phenyl-1,3-thiazol-2-yl)amino]propanoate?
The InChIKey is LJRDJVYUZWNPBM-VWLOTQADSA-N. The full InChI is InChI=1S/C29H35N3O4S/c1-32(27(33)23-11-7-4-8-12-23)17-18-36-24-15-13-21(14-16-24)19-25(28(34)35-2)31-29-30-20-26(37-29)22-9-5-3-6-10-22/h3,5-6,9-10,13-16,20,23,25H,4,7-8,11-12,17-19H2,1-2H3,(H,30,31)/t25-/m0/s1.
What are the key properties of methyl (2S)-3-[4-[2-[cyclohexanecarbonyl(methyl)amino]ethoxy]phenyl]-2-[(5-phenyl-1,3-thiazol-2-yl)amino]propanoate?
methyl (2S)-3-[4-[2-[cyclohexanecarbonyl(methyl)amino]ethoxy]phenyl]-2-[(5-phenyl-1,3-thiazol-2-yl)amino]propanoate has a molecular weight of 521.68 g/mol, XLogP of 5.42, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[4-[2-[cyclohexanecarbonyl(methyl)amino]ethoxy]phenyl]-2-[(5-phenyl-1,3-thiazol-2-yl)amino]propanoate is sourced from PubChem (CID 11642150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).