methyl 2-hydroxy-3-[2-oxo-2-[[6-oxo-6-(3-phenylanilino)hexyl]amino]ethyl]sulfanylpropanoate;6-[[2-[(4-methylsulfanylphenyl)methylsulfanyl]acetyl]amino]-N-(3-phenylphenyl)hexanamide

C52H62N4O7S3 — CID 162187442

IUPACmethyl 2-hydroxy-3-[2-oxo-2-[[6-oxo-6-(3-phenylanilino)hexyl]amino]ethyl]sulfanylpropanoate;6-[[2-[(4-methylsulfanylphenyl)methylsulfanyl]acetyl]amino]-N-(3-phenylphenyl)hexanamide
SMILESCOC(=O)C(O)CSCC(=O)NCCCCCC(=O)Nc1cccc(-c2ccccc2)c1.CSc1ccc(CSCC(=O)NCCCCCC(=O)Nc2cccc(-c3ccccc3)c2)cc1
InChIInChI=1S/C28H32N2O2S2.C24H30N2O5S/c1-33-26-16-14-22(15-17-26)20-34-21-28(32)29-18-7-3-6-13-27(31)30-25-12-8-11-24(19-25)23-9-4-2-5-10-23;1-31-24(30)21(27)16-32-17-23(29)25-14-7-3-6-13-22(28)26-20-12-8-11-19(15-20)18-9-4-2-5-10-18/h2,4-5,8-12,14-17,19H,3,6-7,13,18,20-21H2,1H3,(H,29,32)(H,30,31);2,4-5,8-12,15,21,27H,3,6-7,13-14,16-17H2,1H3,(H,25,29)(H,26,28)
InChIKeyZPVQCOPQQSQXJZ-UHFFFAOYSA-N
MW951.29 g/mol
LogP9.86
Rot. Bonds26

About methyl 2-hydroxy-3-[2-oxo-2-[[6-oxo-6-(3-phenylanilino)hexyl]amino]ethyl]sulfanylpropanoate;6-[[2-[(4-methylsulfanylphenyl)methylsulfanyl]acetyl]amino]-N-(3-phenylphenyl)hexanamide

methyl 2-hydroxy-3-[2-oxo-2-[[6-oxo-6-(3-phenylanilino)hexyl]amino]ethyl]sulfanylpropanoate;6-[[2-[(4-methylsulfanylphenyl)methylsulfanyl]acetyl]amino]-N-(3-phenylphenyl)hexanamide (PubChem CID 162187442) has the molecular formula C52H62N4O7S3 and a molecular weight of 951.29 g/mol. Its IUPAC name is methyl 2-hydroxy-3-[2-oxo-2-[[6-oxo-6-(3-phenylanilino)hexyl]amino]ethyl]sulfanylpropanoate;6-[[2-[(4-methylsulfanylphenyl)methylsulfanyl]acetyl]amino]-N-(3-phenylphenyl)hexanamide.

Molecular Properties

Compound Namemethyl 2-hydroxy-3-[2-oxo-2-[[6-oxo-6-(3-phenylanilino)hexyl]amino]ethyl]sulfanylpropanoate;6-[[2-[(4-methylsulfanylphenyl)methylsulfanyl]acetyl]amino]-N-(3-phenylphenyl)hexanamide
PubChem CID162187442
Molecular FormulaC52H62N4O7S3
Molecular Weight951.29 g/mol
Exact Mass950.38
IUPAC Namemethyl 2-hydroxy-3-[2-oxo-2-[[6-oxo-6-(3-phenylanilino)hexyl]amino]ethyl]sulfanylpropanoate;6-[[2-[(4-methylsulfanylphenyl)methylsulfanyl]acetyl]amino]-N-(3-phenylphenyl)hexanamide
SMILESCOC(=O)C(O)CSCC(=O)NCCCCCC(=O)Nc1cccc(-c2ccccc2)c1.CSc1ccc(CSCC(=O)NCCCCCC(=O)Nc2cccc(-c3ccccc3)c2)cc1
InChIInChI=1S/C28H32N2O2S2.C24H30N2O5S/c1-33-26-16-14-22(15-17-26)20-34-21-28(32)29-18-7-3-6-13-27(31)30-25-12-8-11-24(19-25)23-9-4-2-5-10-23;1-31-24(30)21(27)16-32-17-23(29)25-14-7-3-6-13-22(28)26-20-12-8-11-19(15-20)18-9-4-2-5-10-18/h2,4-5,8-12,14-17,19H,3,6-7,13,18,20-21H2,1H3,(H,29,32)(H,30,31);2,4-5,8-12,15,21,27H,3,6-7,13-14,16-17H2,1H3,(H,25,29)(H,26,28)
InChIKeyZPVQCOPQQSQXJZ-UHFFFAOYSA-N
XLogP9.86
TPSA162.93 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds26
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500951.29
LogP ≤ 59.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 2-hydroxy-3-[2-oxo-2-[[6-oxo-6-(3-phenylanilino)hexyl]amino]ethyl]sulfanylpropanoate;6-[[2-[(4-methylsulfanylphenyl)methylsulfanyl]acetyl]amino]-N-(3-phenylphenyl)hexanamide with MolForge

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Related Compounds

6-[[2-(2-amino-2-oxoethyl)sulfanylacetyl]amino]-N-(3-phenylphenyl)hexanamide
CID 69386598
6-amino-N-(3-phenylphenyl)hexanamide;2-bromoacetyl chloride;2-hydroxy-3-[2-oxo-2-[[6-oxo-6-(3-phenylanilino)hexyl]amino]ethyl]sulfanylpropanoic acid;methyl 2-hydroxy-3-[2-oxo-2-[[6-oxo-6-(3-phenylanilino)hexyl]amino]ethyl]sulfanylpropanoate;methyl 2-hydroxy-3-sulfanylpropanoate;methyl oxirane-2-carboxylate
CID 159380023
6-[[2-(4-aminophenyl)sulfanylacetyl]amino]-N-(3-phenylphenyl)hexanamide
CID 69384583
6-[[2-[[4-(hydroxymethyl)phenyl]methoxy]acetyl]amino]-N-(3-phenylphenyl)hexanamide
CID 11952976
CID 58756744
CID 58756744
2-[2-oxo-2-[[6-oxo-6-(3-phenylanilino)hexyl]amino]ethyl]sulfinylacetic acid
CID 11952973
6-[[2-(furan-3-ylmethoxy)acetyl]amino]-N-(3-phenylphenyl)hexanamide
CID 11953017
6-[[2-(4-aminophenyl)sulfanylacetyl]amino]-N-phenylhexanamide
CID 58756911
N-(3-phenylphenyl)-5-(sulfamoylamino)pentanamide
CID 44591286
S-[2-[(6-anilino-6-oxohexyl)amino]-2-oxoethyl] ethanethioate
CID 11370695
methyl 2-[[3-[4-(methylamino)butanoylamino]phenyl]methylsulfanyl]acetate;hydrochloride
CID 119775526
6-(3-methylsulfanylanilino)-6-oxohexanoic acid
CID 43529412

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-3-[2-oxo-2-[[6-oxo-6-(3-phenylanilino)hexyl]amino]ethyl]sulfanylpropanoate;6-[[2-[(4-methylsulfanylphenyl)methylsulfanyl]acetyl]amino]-N-(3-phenylphenyl)hexanamide?
The IUPAC name of methyl 2-hydroxy-3-[2-oxo-2-[[6-oxo-6-(3-phenylanilino)hexyl]amino]ethyl]sulfanylpropanoate;6-[[2-[(4-methylsulfanylphenyl)methylsulfanyl]acetyl]amino]-N-(3-phenylphenyl)hexanamide (CID 162187442) is methyl 2-hydroxy-3-[2-oxo-2-[[6-oxo-6-(3-phenylanilino)hexyl]amino]ethyl]sulfanylpropanoate;6-[[2-[(4-methylsulfanylphenyl)methylsulfanyl]acetyl]amino]-N-(3-phenylphenyl)hexanamide.
What is the SMILES notation for methyl 2-hydroxy-3-[2-oxo-2-[[6-oxo-6-(3-phenylanilino)hexyl]amino]ethyl]sulfanylpropanoate;6-[[2-[(4-methylsulfanylphenyl)methylsulfanyl]acetyl]amino]-N-(3-phenylphenyl)hexanamide?
The canonical SMILES for methyl 2-hydroxy-3-[2-oxo-2-[[6-oxo-6-(3-phenylanilino)hexyl]amino]ethyl]sulfanylpropanoate;6-[[2-[(4-methylsulfanylphenyl)methylsulfanyl]acetyl]amino]-N-(3-phenylphenyl)hexanamide is COC(=O)C(O)CSCC(=O)NCCCCCC(=O)Nc1cccc(-c2ccccc2)c1.CSc1ccc(CSCC(=O)NCCCCCC(=O)Nc2cccc(-c3ccccc3)c2)cc1.
What is the InChIKey of methyl 2-hydroxy-3-[2-oxo-2-[[6-oxo-6-(3-phenylanilino)hexyl]amino]ethyl]sulfanylpropanoate;6-[[2-[(4-methylsulfanylphenyl)methylsulfanyl]acetyl]amino]-N-(3-phenylphenyl)hexanamide?
The InChIKey is ZPVQCOPQQSQXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O2S2.C24H30N2O5S/c1-33-26-16-14-22(15-17-26)20-34-21-28(32)29-18-7-3-6-13-27(31)30-25-12-8-11-24(19-25)23-9-4-2-5-10-23;1-31-24(30)21(27)16-32-17-23(29)25-14-7-3-6-13-22(28)26-20-12-8-11-19(15-20)18-9-4-2-5-10-18/h2,4-5,8-12,14-17,19H,3,6-7,13,18,20-21H2,1H3,(H,29,32)(H,30,31);2,4-5,8-12,15,21,27H,3,6-7,13-14,16-17H2,1H3,(H,25,29)(H,26,28).
What are the key properties of methyl 2-hydroxy-3-[2-oxo-2-[[6-oxo-6-(3-phenylanilino)hexyl]amino]ethyl]sulfanylpropanoate;6-[[2-[(4-methylsulfanylphenyl)methylsulfanyl]acetyl]amino]-N-(3-phenylphenyl)hexanamide?
methyl 2-hydroxy-3-[2-oxo-2-[[6-oxo-6-(3-phenylanilino)hexyl]amino]ethyl]sulfanylpropanoate;6-[[2-[(4-methylsulfanylphenyl)methylsulfanyl]acetyl]amino]-N-(3-phenylphenyl)hexanamide has a molecular weight of 951.29 g/mol, XLogP of 9.86, 26 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-3-[2-oxo-2-[[6-oxo-6-(3-phenylanilino)hexyl]amino]ethyl]sulfanylpropanoate;6-[[2-[(4-methylsulfanylphenyl)methylsulfanyl]acetyl]amino]-N-(3-phenylphenyl)hexanamide is sourced from PubChem (CID 162187442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).