6-[2-[methyl-[4-[[2-(4-methylphenyl)benzoyl]amino]benzoyl]amino]phenyl]sulfanylhexanoic acid

C34H34N2O4S — CID 22010752

IUPAC6-[2-[methyl-[4-[[2-(4-methylphenyl)benzoyl]amino]benzoyl]amino]phenyl]sulfanylhexanoic acid
SMILESCc1ccc(-c2ccccc2C(=O)Nc2ccc(C(=O)N(C)c3ccccc3SCCCCCC(=O)O)cc2)cc1
InChIInChI=1S/C34H34N2O4S/c1-24-15-17-25(18-16-24)28-10-5-6-11-29(28)33(39)35-27-21-19-26(20-22-27)34(40)36(2)30-12-7-8-13-31(30)41-23-9-3-4-14-32(37)38/h5-8,10-13,15-22H,3-4,9,14,23H2,1-2H3,(H,35,39)(H,37,38)
InChIKeyKHTQSQOFNJMUBL-UHFFFAOYSA-N
MW566.72 g/mol
LogP7.93
Rot. Bonds12

About 6-[2-[methyl-[4-[[2-(4-methylphenyl)benzoyl]amino]benzoyl]amino]phenyl]sulfanylhexanoic acid

6-[2-[methyl-[4-[[2-(4-methylphenyl)benzoyl]amino]benzoyl]amino]phenyl]sulfanylhexanoic acid (PubChem CID 22010752) has the molecular formula C34H34N2O4S and a molecular weight of 566.72 g/mol. Its IUPAC name is 6-[2-[methyl-[4-[[2-(4-methylphenyl)benzoyl]amino]benzoyl]amino]phenyl]sulfanylhexanoic acid.

Molecular Properties

Compound Name6-[2-[methyl-[4-[[2-(4-methylphenyl)benzoyl]amino]benzoyl]amino]phenyl]sulfanylhexanoic acid
PubChem CID22010752
Molecular FormulaC34H34N2O4S
Molecular Weight566.72 g/mol
Exact Mass566.22
IUPAC Name6-[2-[methyl-[4-[[2-(4-methylphenyl)benzoyl]amino]benzoyl]amino]phenyl]sulfanylhexanoic acid
SMILESCc1ccc(-c2ccccc2C(=O)Nc2ccc(C(=O)N(C)c3ccccc3SCCCCCC(=O)O)cc2)cc1
InChIInChI=1S/C34H34N2O4S/c1-24-15-17-25(18-16-24)28-10-5-6-11-29(28)33(39)35-27-21-19-26(20-22-27)34(40)36(2)30-12-7-8-13-31(30)41-23-9-3-4-14-32(37)38/h5-8,10-13,15-22H,3-4,9,14,23H2,1-2H3,(H,35,39)(H,37,38)
InChIKeyKHTQSQOFNJMUBL-UHFFFAOYSA-N
XLogP7.93
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.72
LogP ≤ 57.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[2-[methyl-[4-[(2-phenylbenzoyl)amino]benzoyl]amino]phenoxy]hexanoic acid
CID 22010932
N-[4-[(2-hydroxy-5-methylphenyl)-methylcarbamoyl]phenyl]-2-(4-methylphenyl)benzamide
CID 22010705
ethyl 6-[2-[2-(methylcarbamoyl)-5-[[2-(4-methylphenyl)benzoyl]amino]phenyl]phenyl]sulfanylhexanoate
CID 22010595
N-[4-[methyl-[2-[5-(4-methylpiperazin-1-yl)pentoxy]phenyl]carbamoyl]phenyl]-2-(4-methylphenyl)benzamide
CID 22011000
N-[4-[(4-chlorophenyl)-methylcarbamoyl]phenyl]-2-(4-methylphenyl)benzamide
CID 22010622
6-[2-[[4-[[2-(4-aminophenyl)benzoyl]amino]-3-methoxybenzoyl]-methylamino]-5-methylphenoxy]hexanoic acid
CID 22010617
6-[2-[[4-[[2-(3-aminopropoxy)benzoyl]amino]benzoyl]-methylamino]-5-methylphenoxy]hexanoic acid
CID 18791608
10-[2-(3-carboxypropylsulfanyl)phenyl]sulfanyldecanoic acid
CID 18795791
17-[2-(3-carboxypropylsulfanyl)phenyl]sulfanylheptadecanoic acid
CID 18796014
N-[4-(ethylamino)phenyl]-2-(4-methylphenyl)benzamide
CID 141052756
N-[4-[methyl-[2-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]methoxy]phenyl]carbamoyl]phenyl]-2-(4-methylphenyl)benzamide
CID 22010902
N-[4-[[2-[4-[2-(diethylamino)acetyl]piperazin-1-yl]phenyl]-methylcarbamoyl]phenyl]-2-phenylbenzamide;hydrochloride
CID 139916861

Frequently Asked Questions

What is the IUPAC name of 6-[2-[methyl-[4-[[2-(4-methylphenyl)benzoyl]amino]benzoyl]amino]phenyl]sulfanylhexanoic acid?
The IUPAC name of 6-[2-[methyl-[4-[[2-(4-methylphenyl)benzoyl]amino]benzoyl]amino]phenyl]sulfanylhexanoic acid (CID 22010752) is 6-[2-[methyl-[4-[[2-(4-methylphenyl)benzoyl]amino]benzoyl]amino]phenyl]sulfanylhexanoic acid.
What is the SMILES notation for 6-[2-[methyl-[4-[[2-(4-methylphenyl)benzoyl]amino]benzoyl]amino]phenyl]sulfanylhexanoic acid?
The canonical SMILES for 6-[2-[methyl-[4-[[2-(4-methylphenyl)benzoyl]amino]benzoyl]amino]phenyl]sulfanylhexanoic acid is Cc1ccc(-c2ccccc2C(=O)Nc2ccc(C(=O)N(C)c3ccccc3SCCCCCC(=O)O)cc2)cc1.
What is the InChIKey of 6-[2-[methyl-[4-[[2-(4-methylphenyl)benzoyl]amino]benzoyl]amino]phenyl]sulfanylhexanoic acid?
The InChIKey is KHTQSQOFNJMUBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N2O4S/c1-24-15-17-25(18-16-24)28-10-5-6-11-29(28)33(39)35-27-21-19-26(20-22-27)34(40)36(2)30-12-7-8-13-31(30)41-23-9-3-4-14-32(37)38/h5-8,10-13,15-22H,3-4,9,14,23H2,1-2H3,(H,35,39)(H,37,38).
What are the key properties of 6-[2-[methyl-[4-[[2-(4-methylphenyl)benzoyl]amino]benzoyl]amino]phenyl]sulfanylhexanoic acid?
6-[2-[methyl-[4-[[2-(4-methylphenyl)benzoyl]amino]benzoyl]amino]phenyl]sulfanylhexanoic acid has a molecular weight of 566.72 g/mol, XLogP of 7.93, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[methyl-[4-[[2-(4-methylphenyl)benzoyl]amino]benzoyl]amino]phenyl]sulfanylhexanoic acid is sourced from PubChem (CID 22010752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).