2-methyl-4-[2-[2-[[4-(5-methyl-4-phenyl-1,2-oxazol-3-yl)phenyl]sulfonylcarbamoyloxy]ethyldisulfanyl]ethylamino]-4-oxobutanoic acid

C26H29N3O8S3 — CID 58608030

IUPAC2-methyl-4-[2-[2-[[4-(5-methyl-4-phenyl-1,2-oxazol-3-yl)phenyl]sulfonylcarbamoyloxy]ethyldisulfanyl]ethylamino]-4-oxobutanoic acid
SMILESCc1onc(-c2ccc(S(=O)(=O)NC(=O)OCCSSCCNC(=O)CC(C)C(=O)O)cc2)c1-c1ccccc1
InChIInChI=1S/C26H29N3O8S3/c1-17(25(31)32)16-22(30)27-12-14-38-39-15-13-36-26(33)29-40(34,35)21-10-8-20(9-11-21)24-23(18(2)37-28-24)19-6-4-3-5-7-19/h3-11,17H,12-16H2,1-2H3,(H,27,30)(H,29,33)(H,31,32)
InChIKeyGNILLBTWFBETGA-UHFFFAOYSA-N
MW607.73 g/mol
LogP4.34
Rot. Bonds14

About 2-methyl-4-[2-[2-[[4-(5-methyl-4-phenyl-1,2-oxazol-3-yl)phenyl]sulfonylcarbamoyloxy]ethyldisulfanyl]ethylamino]-4-oxobutanoic acid

2-methyl-4-[2-[2-[[4-(5-methyl-4-phenyl-1,2-oxazol-3-yl)phenyl]sulfonylcarbamoyloxy]ethyldisulfanyl]ethylamino]-4-oxobutanoic acid (PubChem CID 58608030) has the molecular formula C26H29N3O8S3 and a molecular weight of 607.73 g/mol. Its IUPAC name is 2-methyl-4-[2-[2-[[4-(5-methyl-4-phenyl-1,2-oxazol-3-yl)phenyl]sulfonylcarbamoyloxy]ethyldisulfanyl]ethylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name2-methyl-4-[2-[2-[[4-(5-methyl-4-phenyl-1,2-oxazol-3-yl)phenyl]sulfonylcarbamoyloxy]ethyldisulfanyl]ethylamino]-4-oxobutanoic acid
PubChem CID58608030
Molecular FormulaC26H29N3O8S3
Molecular Weight607.73 g/mol
Exact Mass607.11
IUPAC Name2-methyl-4-[2-[2-[[4-(5-methyl-4-phenyl-1,2-oxazol-3-yl)phenyl]sulfonylcarbamoyloxy]ethyldisulfanyl]ethylamino]-4-oxobutanoic acid
SMILESCc1onc(-c2ccc(S(=O)(=O)NC(=O)OCCSSCCNC(=O)CC(C)C(=O)O)cc2)c1-c1ccccc1
InChIInChI=1S/C26H29N3O8S3/c1-17(25(31)32)16-22(30)27-12-14-38-39-15-13-36-26(33)29-40(34,35)21-10-8-20(9-11-21)24-23(18(2)37-28-24)19-6-4-3-5-7-19/h3-11,17H,12-16H2,1-2H3,(H,27,30)(H,29,33)(H,31,32)
InChIKeyGNILLBTWFBETGA-UHFFFAOYSA-N
XLogP4.34
TPSA164.90 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.73
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-methyl-4-[2-[2-[[4-(5-methyl-4-phenyl-1,2-oxazol-3-yl)phenyl]sulfonylcarbamoyloxy]ethyldisulfanyl]ethylamino]-4-oxobutanoic acid with MolForge

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Related Compounds

2-[2-[[[4-(5-methyl-4-phenyl-1,2-oxazol-3-yl)phenyl]sulfonylamino]methoxy]ethyldisulfanyl]ethyl N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamate
CID 58705943
2-(2-nitrooxyethyldisulfanyl)ethyl N-amino-N-[4-(5-methyl-4-phenyl-1,2-oxazol-3-yl)phenyl]sulfonylcarbamate
CID 89391120
N-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]sulfonylbutanamide
CID 10501495
2-ethoxy-N-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]sulfonylacetamide
CID 22643560
(1E)-1-[2-(2-acetyloxyethyldisulfanyl)ethoxy]-N-[4-(5-methyl-4-phenyl-1,2-oxazol-3-yl)phenyl]sulfonylmethanimidate
CID 143197263
2-(2-oxopropyldisulfanyl)ethyl 2-[4-(5-methyl-4-phenyl-1,2-oxazol-3-yl)phenyl]sulfonylacetate
CID 58608006
2,2-dimethyl-N-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]sulfonylpropanamide
CID 22643578
[3-(nitrooxymethyl)phenyl] N-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]sulfonylcarbamate
CID 10346209
4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-N-propylbenzenesulfonamide
CID 69083499
methyl 4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzenesulfonate
CID 91810729
4-(5-(113C)methyl-3-phenyl-(513C,215N)1,2-oxazol-4-yl)benzenesulfonamide
CID 46783221
methane;4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzenesulfonamide
CID 160931998

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[2-[2-[[4-(5-methyl-4-phenyl-1,2-oxazol-3-yl)phenyl]sulfonylcarbamoyloxy]ethyldisulfanyl]ethylamino]-4-oxobutanoic acid?
The IUPAC name of 2-methyl-4-[2-[2-[[4-(5-methyl-4-phenyl-1,2-oxazol-3-yl)phenyl]sulfonylcarbamoyloxy]ethyldisulfanyl]ethylamino]-4-oxobutanoic acid (CID 58608030) is 2-methyl-4-[2-[2-[[4-(5-methyl-4-phenyl-1,2-oxazol-3-yl)phenyl]sulfonylcarbamoyloxy]ethyldisulfanyl]ethylamino]-4-oxobutanoic acid.
What is the SMILES notation for 2-methyl-4-[2-[2-[[4-(5-methyl-4-phenyl-1,2-oxazol-3-yl)phenyl]sulfonylcarbamoyloxy]ethyldisulfanyl]ethylamino]-4-oxobutanoic acid?
The canonical SMILES for 2-methyl-4-[2-[2-[[4-(5-methyl-4-phenyl-1,2-oxazol-3-yl)phenyl]sulfonylcarbamoyloxy]ethyldisulfanyl]ethylamino]-4-oxobutanoic acid is Cc1onc(-c2ccc(S(=O)(=O)NC(=O)OCCSSCCNC(=O)CC(C)C(=O)O)cc2)c1-c1ccccc1.
What is the InChIKey of 2-methyl-4-[2-[2-[[4-(5-methyl-4-phenyl-1,2-oxazol-3-yl)phenyl]sulfonylcarbamoyloxy]ethyldisulfanyl]ethylamino]-4-oxobutanoic acid?
The InChIKey is GNILLBTWFBETGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O8S3/c1-17(25(31)32)16-22(30)27-12-14-38-39-15-13-36-26(33)29-40(34,35)21-10-8-20(9-11-21)24-23(18(2)37-28-24)19-6-4-3-5-7-19/h3-11,17H,12-16H2,1-2H3,(H,27,30)(H,29,33)(H,31,32).
What are the key properties of 2-methyl-4-[2-[2-[[4-(5-methyl-4-phenyl-1,2-oxazol-3-yl)phenyl]sulfonylcarbamoyloxy]ethyldisulfanyl]ethylamino]-4-oxobutanoic acid?
2-methyl-4-[2-[2-[[4-(5-methyl-4-phenyl-1,2-oxazol-3-yl)phenyl]sulfonylcarbamoyloxy]ethyldisulfanyl]ethylamino]-4-oxobutanoic acid has a molecular weight of 607.73 g/mol, XLogP of 4.34, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[2-[2-[[4-(5-methyl-4-phenyl-1,2-oxazol-3-yl)phenyl]sulfonylcarbamoyloxy]ethyldisulfanyl]ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 58608030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).