methyl (2S)-2-[[2-(2-methylphenyl)-4-[(N-thiophen-2-ylsulfonylanilino)methyl]benzoyl]amino]-4-methylsulfanylbutaneperoxoate

C31H32N2O6S3 — CID 91570958

IUPACmethyl (2S)-2-[[2-(2-methylphenyl)-4-[(N-thiophen-2-ylsulfonylanilino)methyl]benzoyl]amino]-4-methylsulfanylbutaneperoxoate
SMILESCOOC(=O)[C@H](CCSC)NC(=O)c1ccc(CN(c2ccccc2)S(=O)(=O)c2cccs2)cc1-c1ccccc1C
InChIInChI=1S/C31H32N2O6S3/c1-22-10-7-8-13-25(22)27-20-23(15-16-26(27)30(34)32-28(17-19-40-3)31(35)39-38-2)21-33(24-11-5-4-6-12-24)42(36,37)29-14-9-18-41-29/h4-16,18,20,28H,17,19,21H2,1-3H3,(H,32,34)/t28-/m0/s1
InChIKeyFLCJMQHDQWTBSL-NDEPHWFRSA-N
MW624.81 g/mol
LogP6.08
Rot. Bonds13

About methyl (2S)-2-[[2-(2-methylphenyl)-4-[(N-thiophen-2-ylsulfonylanilino)methyl]benzoyl]amino]-4-methylsulfanylbutaneperoxoate

methyl (2S)-2-[[2-(2-methylphenyl)-4-[(N-thiophen-2-ylsulfonylanilino)methyl]benzoyl]amino]-4-methylsulfanylbutaneperoxoate (PubChem CID 91570958) has the molecular formula C31H32N2O6S3 and a molecular weight of 624.81 g/mol. Its IUPAC name is methyl (2S)-2-[[2-(2-methylphenyl)-4-[(N-thiophen-2-ylsulfonylanilino)methyl]benzoyl]amino]-4-methylsulfanylbutaneperoxoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-(2-methylphenyl)-4-[(N-thiophen-2-ylsulfonylanilino)methyl]benzoyl]amino]-4-methylsulfanylbutaneperoxoate
PubChem CID91570958
Molecular FormulaC31H32N2O6S3
Molecular Weight624.81 g/mol
Exact Mass624.14
IUPAC Namemethyl (2S)-2-[[2-(2-methylphenyl)-4-[(N-thiophen-2-ylsulfonylanilino)methyl]benzoyl]amino]-4-methylsulfanylbutaneperoxoate
SMILESCOOC(=O)[C@H](CCSC)NC(=O)c1ccc(CN(c2ccccc2)S(=O)(=O)c2cccs2)cc1-c1ccccc1C
InChIInChI=1S/C31H32N2O6S3/c1-22-10-7-8-13-25(22)27-20-23(15-16-26(27)30(34)32-28(17-19-40-3)31(35)39-38-2)21-33(24-11-5-4-6-12-24)42(36,37)29-14-9-18-41-29/h4-16,18,20,28H,17,19,21H2,1-3H3,(H,32,34)/t28-/m0/s1
InChIKeyFLCJMQHDQWTBSL-NDEPHWFRSA-N
XLogP6.08
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.81
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[2-(2-methylphenyl)-4-[(N-(4-methylphenyl)sulfonylanilino)methyl]benzoyl]amino]-4-methylsulfanylbutanoate
CID 20699925
(2S)-2-[[4-[(N-(4-ethylphenyl)sulfonylanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 57228749
lithium 2-[[4-[(N-(4-fluorophenyl)sulfonylanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 20699319
lithium 2-[[2-(2-methylphenyl)-4-[(N-(3-nitrophenyl)sulfonylanilino)methyl]benzoyl]amino]-4-methylsulfanylbutanoate
CID 20699659
methyl (2S)-2-[[2-(2-methylphenyl)-4-[[N-[(2-methyl-1,3-thiazol-4-yl)methyl]anilino]methyl]benzoyl]amino]-4-methylsulfanylbutanoate
CID 90689889
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
2-[[2-(2-methylphenyl)-4-(thiophen-2-ylmethoxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 70222963
lithium 2-[[4-[[N-[(4-chlorophenyl)methyl]anilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 20699309
CID 172865368
CID 172865368
lithium 2-[[4-[[N-[(3-methoxy-5-methylphenyl)methyl]anilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 20699290

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-(2-methylphenyl)-4-[(N-thiophen-2-ylsulfonylanilino)methyl]benzoyl]amino]-4-methylsulfanylbutaneperoxoate?
The IUPAC name of methyl (2S)-2-[[2-(2-methylphenyl)-4-[(N-thiophen-2-ylsulfonylanilino)methyl]benzoyl]amino]-4-methylsulfanylbutaneperoxoate (CID 91570958) is methyl (2S)-2-[[2-(2-methylphenyl)-4-[(N-thiophen-2-ylsulfonylanilino)methyl]benzoyl]amino]-4-methylsulfanylbutaneperoxoate.
What is the SMILES notation for methyl (2S)-2-[[2-(2-methylphenyl)-4-[(N-thiophen-2-ylsulfonylanilino)methyl]benzoyl]amino]-4-methylsulfanylbutaneperoxoate?
The canonical SMILES for methyl (2S)-2-[[2-(2-methylphenyl)-4-[(N-thiophen-2-ylsulfonylanilino)methyl]benzoyl]amino]-4-methylsulfanylbutaneperoxoate is COOC(=O)[C@H](CCSC)NC(=O)c1ccc(CN(c2ccccc2)S(=O)(=O)c2cccs2)cc1-c1ccccc1C.
What is the InChIKey of methyl (2S)-2-[[2-(2-methylphenyl)-4-[(N-thiophen-2-ylsulfonylanilino)methyl]benzoyl]amino]-4-methylsulfanylbutaneperoxoate?
The InChIKey is FLCJMQHDQWTBSL-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H32N2O6S3/c1-22-10-7-8-13-25(22)27-20-23(15-16-26(27)30(34)32-28(17-19-40-3)31(35)39-38-2)21-33(24-11-5-4-6-12-24)42(36,37)29-14-9-18-41-29/h4-16,18,20,28H,17,19,21H2,1-3H3,(H,32,34)/t28-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-(2-methylphenyl)-4-[(N-thiophen-2-ylsulfonylanilino)methyl]benzoyl]amino]-4-methylsulfanylbutaneperoxoate?
methyl (2S)-2-[[2-(2-methylphenyl)-4-[(N-thiophen-2-ylsulfonylanilino)methyl]benzoyl]amino]-4-methylsulfanylbutaneperoxoate has a molecular weight of 624.81 g/mol, XLogP of 6.08, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-(2-methylphenyl)-4-[(N-thiophen-2-ylsulfonylanilino)methyl]benzoyl]amino]-4-methylsulfanylbutaneperoxoate is sourced from PubChem (CID 91570958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).