methyl 2-benzamido-3-[(3-benzamido-4-methoxy-2-methyl-4-oxobutan-2-yl)trisulfanyl]-3-methylbutanoate

C26H32N2O6S3 — CID 132564672

IUPACmethyl 2-benzamido-3-[(3-benzamido-4-methoxy-2-methyl-4-oxobutan-2-yl)trisulfanyl]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)c1ccccc1)C(C)(C)SSSC(C)(C)C(NC(=O)c1ccccc1)C(=O)OC
InChIInChI=1S/C26H32N2O6S3/c1-25(2,19(23(31)33-5)27-21(29)17-13-9-7-10-14-17)35-37-36-26(3,4)20(24(32)34-6)28-22(30)18-15-11-8-12-16-18/h7-16,19-20H,1-6H3,(H,27,29)(H,28,30)
InChIKeyFZSYJTLHQTVCIN-UHFFFAOYSA-N
MW564.75 g/mol
LogP4.52
Rot. Bonds12

About methyl 2-benzamido-3-[(3-benzamido-4-methoxy-2-methyl-4-oxobutan-2-yl)trisulfanyl]-3-methylbutanoate

methyl 2-benzamido-3-[(3-benzamido-4-methoxy-2-methyl-4-oxobutan-2-yl)trisulfanyl]-3-methylbutanoate (PubChem CID 132564672) has the molecular formula C26H32N2O6S3 and a molecular weight of 564.75 g/mol. Its IUPAC name is methyl 2-benzamido-3-[(3-benzamido-4-methoxy-2-methyl-4-oxobutan-2-yl)trisulfanyl]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-benzamido-3-[(3-benzamido-4-methoxy-2-methyl-4-oxobutan-2-yl)trisulfanyl]-3-methylbutanoate
PubChem CID132564672
Molecular FormulaC26H32N2O6S3
Molecular Weight564.75 g/mol
Exact Mass564.14
IUPAC Namemethyl 2-benzamido-3-[(3-benzamido-4-methoxy-2-methyl-4-oxobutan-2-yl)trisulfanyl]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)c1ccccc1)C(C)(C)SSSC(C)(C)C(NC(=O)c1ccccc1)C(=O)OC
InChIInChI=1S/C26H32N2O6S3/c1-25(2,19(23(31)33-5)27-21(29)17-13-9-7-10-14-17)35-37-36-26(3,4)20(24(32)34-6)28-22(30)18-15-11-8-12-16-18/h7-16,19-20H,1-6H3,(H,27,29)(H,28,30)
InChIKeyFZSYJTLHQTVCIN-UHFFFAOYSA-N
XLogP4.52
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.75
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 2-benzamido-3-[(3-benzamido-4-methoxy-2-methyl-4-oxobutan-2-yl)trisulfanyl]-3-methylbutanoate with MolForge

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Related Compounds

methyl 3-amino-2-benzamido-3-methylbutanoate
CID 123291153
methyl (2S)-2-benzamidopropanoate
CID 6364617
methyl (2S)-4,4-difluoro-3-hydroxy-3-methyl-2-[(4-phenylbenzoyl)amino]butanoate
CID 138705990
(3R)-3-benzamido-4-methoxy-4-oxobutanoic acid
CID 124500287
1,1,1,3,3,3-hexafluoropropan-2-yl (2S)-2-benzamido-3,3-dimethylbutanoate
CID 132837205
N-(1-amino-2,2-dimethylpropyl)benzamide;hydrochloride
CID 18770587
methyl (2S)-3-amino-2-[[4-(2-aminophenyl)benzoyl]amino]-3-methylbutanoate
CID 66634538
tert-butyl (2R)-2-benzamidopropanoate
CID 81004223
methyl 2-benzamido-2-methylsulfonylacetate
CID 121218020
methyl 2-[[4-(2-bromoethynyl)benzoyl]amino]-3-hydroxy-3-methylbutanoate
CID 118161124
methyl 3-benzamido-4,4,4-trifluoro-2-hydroxybutanoate
CID 12042653
methyl 3-benzamido-5,5-dimethyl-2-phenylhexanoate
CID 44890550

Frequently Asked Questions

What is the IUPAC name of methyl 2-benzamido-3-[(3-benzamido-4-methoxy-2-methyl-4-oxobutan-2-yl)trisulfanyl]-3-methylbutanoate?
The IUPAC name of methyl 2-benzamido-3-[(3-benzamido-4-methoxy-2-methyl-4-oxobutan-2-yl)trisulfanyl]-3-methylbutanoate (CID 132564672) is methyl 2-benzamido-3-[(3-benzamido-4-methoxy-2-methyl-4-oxobutan-2-yl)trisulfanyl]-3-methylbutanoate.
What is the SMILES notation for methyl 2-benzamido-3-[(3-benzamido-4-methoxy-2-methyl-4-oxobutan-2-yl)trisulfanyl]-3-methylbutanoate?
The canonical SMILES for methyl 2-benzamido-3-[(3-benzamido-4-methoxy-2-methyl-4-oxobutan-2-yl)trisulfanyl]-3-methylbutanoate is COC(=O)C(NC(=O)c1ccccc1)C(C)(C)SSSC(C)(C)C(NC(=O)c1ccccc1)C(=O)OC.
What is the InChIKey of methyl 2-benzamido-3-[(3-benzamido-4-methoxy-2-methyl-4-oxobutan-2-yl)trisulfanyl]-3-methylbutanoate?
The InChIKey is FZSYJTLHQTVCIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O6S3/c1-25(2,19(23(31)33-5)27-21(29)17-13-9-7-10-14-17)35-37-36-26(3,4)20(24(32)34-6)28-22(30)18-15-11-8-12-16-18/h7-16,19-20H,1-6H3,(H,27,29)(H,28,30).
What are the key properties of methyl 2-benzamido-3-[(3-benzamido-4-methoxy-2-methyl-4-oxobutan-2-yl)trisulfanyl]-3-methylbutanoate?
methyl 2-benzamido-3-[(3-benzamido-4-methoxy-2-methyl-4-oxobutan-2-yl)trisulfanyl]-3-methylbutanoate has a molecular weight of 564.75 g/mol, XLogP of 4.52, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzamido-3-[(3-benzamido-4-methoxy-2-methyl-4-oxobutan-2-yl)trisulfanyl]-3-methylbutanoate is sourced from PubChem (CID 132564672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).