methyl (2S)-2-[[2-(2-methylphenyl)-4-[[N-[(2-methyl-1,3-thiazol-4-yl)methyl]anilino]methyl]benzoyl]amino]-4-methylsulfanylbutanoate

C32H35N3O3S2 — CID 90689889

IUPACmethyl (2S)-2-[[2-(2-methylphenyl)-4-[[N-[(2-methyl-1,3-thiazol-4-yl)methyl]anilino]methyl]benzoyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)c1ccc(CN(Cc2csc(C)n2)c2ccccc2)cc1-c1ccccc1C
InChIInChI=1S/C32H35N3O3S2/c1-22-10-8-9-13-27(22)29-18-24(14-15-28(29)31(36)34-30(16-17-39-4)32(37)38-3)19-35(26-11-6-5-7-12-26)20-25-21-40-23(2)33-25/h5-15,18,21,30H,16-17,19-20H2,1-4H3,(H,34,36)/t30-/m0/s1
InChIKeyRFTVKSWZVDIHAR-PMERELPUSA-N
MW573.78 g/mol
LogP6.66
Rot. Bonds12

About methyl (2S)-2-[[2-(2-methylphenyl)-4-[[N-[(2-methyl-1,3-thiazol-4-yl)methyl]anilino]methyl]benzoyl]amino]-4-methylsulfanylbutanoate

methyl (2S)-2-[[2-(2-methylphenyl)-4-[[N-[(2-methyl-1,3-thiazol-4-yl)methyl]anilino]methyl]benzoyl]amino]-4-methylsulfanylbutanoate (PubChem CID 90689889) has the molecular formula C32H35N3O3S2 and a molecular weight of 573.78 g/mol. Its IUPAC name is methyl (2S)-2-[[2-(2-methylphenyl)-4-[[N-[(2-methyl-1,3-thiazol-4-yl)methyl]anilino]methyl]benzoyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-(2-methylphenyl)-4-[[N-[(2-methyl-1,3-thiazol-4-yl)methyl]anilino]methyl]benzoyl]amino]-4-methylsulfanylbutanoate
PubChem CID90689889
Molecular FormulaC32H35N3O3S2
Molecular Weight573.78 g/mol
Exact Mass573.21
IUPAC Namemethyl (2S)-2-[[2-(2-methylphenyl)-4-[[N-[(2-methyl-1,3-thiazol-4-yl)methyl]anilino]methyl]benzoyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)c1ccc(CN(Cc2csc(C)n2)c2ccccc2)cc1-c1ccccc1C
InChIInChI=1S/C32H35N3O3S2/c1-22-10-8-9-13-27(22)29-18-24(14-15-28(29)31(36)34-30(16-17-39-4)32(37)38-3)19-35(26-11-6-5-7-12-26)20-25-21-40-23(2)33-25/h5-15,18,21,30H,16-17,19-20H2,1-4H3,(H,34,36)/t30-/m0/s1
InChIKeyRFTVKSWZVDIHAR-PMERELPUSA-N
XLogP6.66
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.78
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[[4-[[N-[(3,5-difluorophenyl)methyl]anilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 20699761
methyl 2-[[4-[[4-(aminooxymethyl)-N-benzylanilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 20699776
methyl (2S)-2-[[4-[(N-benzyl-4-isocyanoanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 90760300
methyl 2-[[2-(2-methylphenyl)-4-[(N-(4-methylphenyl)sulfonylanilino)methyl]benzoyl]amino]-4-methylsulfanylbutanoate
CID 20699925
2-[[4-[[N-[(4-methoxyphenyl)methyl]-4-methylanilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20699328
lithium 2-[[4-[[N-[(4-chlorophenyl)methyl]anilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 20699309
lithium 2-[[4-[[N-[(3-methoxy-5-methylphenyl)methyl]anilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 20699290
methyl (2S)-2-[[2-(2-methylphenyl)-4-[(N-thiophen-2-ylsulfonylanilino)methyl]benzoyl]amino]-4-methylsulfanylbutaneperoxoate
CID 91570958
2-[[4-[(4-aminoperoxysulfanyl-N-benzylanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20699298
lithium;(2S)-2-[[4-[(4-acetyl-N-benzylanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
CID 173280189
methyl (2S)-2-[[4-[[(3,5-difluorophenyl)methyl-(1,3-thiazol-5-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 91342603
methyl 2-[[4-iodo-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 23436393

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-(2-methylphenyl)-4-[[N-[(2-methyl-1,3-thiazol-4-yl)methyl]anilino]methyl]benzoyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl (2S)-2-[[2-(2-methylphenyl)-4-[[N-[(2-methyl-1,3-thiazol-4-yl)methyl]anilino]methyl]benzoyl]amino]-4-methylsulfanylbutanoate (CID 90689889) is methyl (2S)-2-[[2-(2-methylphenyl)-4-[[N-[(2-methyl-1,3-thiazol-4-yl)methyl]anilino]methyl]benzoyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[2-(2-methylphenyl)-4-[[N-[(2-methyl-1,3-thiazol-4-yl)methyl]anilino]methyl]benzoyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl (2S)-2-[[2-(2-methylphenyl)-4-[[N-[(2-methyl-1,3-thiazol-4-yl)methyl]anilino]methyl]benzoyl]amino]-4-methylsulfanylbutanoate is COC(=O)[C@H](CCSC)NC(=O)c1ccc(CN(Cc2csc(C)n2)c2ccccc2)cc1-c1ccccc1C.
What is the InChIKey of methyl (2S)-2-[[2-(2-methylphenyl)-4-[[N-[(2-methyl-1,3-thiazol-4-yl)methyl]anilino]methyl]benzoyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is RFTVKSWZVDIHAR-PMERELPUSA-N. The full InChI is InChI=1S/C32H35N3O3S2/c1-22-10-8-9-13-27(22)29-18-24(14-15-28(29)31(36)34-30(16-17-39-4)32(37)38-3)19-35(26-11-6-5-7-12-26)20-25-21-40-23(2)33-25/h5-15,18,21,30H,16-17,19-20H2,1-4H3,(H,34,36)/t30-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-(2-methylphenyl)-4-[[N-[(2-methyl-1,3-thiazol-4-yl)methyl]anilino]methyl]benzoyl]amino]-4-methylsulfanylbutanoate?
methyl (2S)-2-[[2-(2-methylphenyl)-4-[[N-[(2-methyl-1,3-thiazol-4-yl)methyl]anilino]methyl]benzoyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 573.78 g/mol, XLogP of 6.66, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-(2-methylphenyl)-4-[[N-[(2-methyl-1,3-thiazol-4-yl)methyl]anilino]methyl]benzoyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 90689889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).