5-[4-(dimethylcarbamoyl)-3-hydroxyphenyl]-N-[6-[2-[2-[2-[2-[[(3S)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-2,3-dihydro-1H-inden-1-yl]-1,2-oxazole-3-carboxamide

C44H50N6O9S — CID 167039408

About 5-[4-(dimethylcarbamoyl)-3-hydroxyphenyl]-N-[6-[2-[2-[2-[2-[[(3S)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-2,3-dihydro-1H-inden-1-yl]-1,2-oxazole-3-carboxamide

5-[4-(dimethylcarbamoyl)-3-hydroxyphenyl]-N-[6-[2-[2-[2-[2-[[(3S)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-2,3-dihydro-1H-inden-1-yl]-1,2-oxazole-3-carboxamide (PubChem CID 167039408) has the molecular formula C44H50N6O9S and a molecular weight of 838.98 g/mol. Its IUPAC name is 5-[4-(dimethylcarbamoyl)-3-hydroxyphenyl]-N-[6-[2-[2-[2-[2-[[(3S)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-2,3-dihydro-1H-inden-1-yl]-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[4-(dimethylcarbamoyl)-3-hydroxyphenyl]-N-[6-[2-[2-[2-[2-[[(3S)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-2,3-dihydro-1H-inden-1-yl]-1,2-oxazole-3-carboxamide
• PubChem CID: 167039408
• Molecular Formula: C44H50N6O9S
• Molecular Weight: 838.98 g/mol
• Exact Mass: 838.34
• IUPAC Name: 5-[4-(dimethylcarbamoyl)-3-hydroxyphenyl]-N-[6-[2-[2-[2-[2-[[(3S)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-2,3-dihydro-1H-inden-1-yl]-1,2-oxazole-3-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@@H](C)CC(=O)NCCOCCOCCNC(=O)COc2ccc3c(c2)C(NC(=O)c2cc(-c4ccc(C(=O)N(C)C)c(O)c4)on2)CC3)cc1
• InChI: InChI=1S/C44H50N6O9S/c1-27(29-5-7-31(8-6-29)42-28(2)47-26-60-42)21-40(52)45-15-17-56-19-20-57-18-16-46-41(53)25-58-33-12-9-30-11-14-36(35(30)23-33)48-43(54)37-24-39(59-49-37)32-10-13-34(38(51)22-32)44(55)50(3)4/h5-10,12-13,22-24,26-27,36,51H,11,14-21,25H2,1-4H3,(H,45,52)(H,46,53)(H,48,54)/t27-,36?/m0/s1
• InChIKey: ROTCTFQUMLYUDL-XLYAUNJQSA-N
• XLogP: 5.44
• TPSA: 194.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	838.98
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-(dimethylcarbamoyl)-3-hydroxyphenyl]-N-[6-[2-[2-[2-[2-[[(3S)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-2,3-dihydro-1H-inden-1-yl]-1,2-oxazole-3-carboxamide?

The IUPAC name of 5-[4-(dimethylcarbamoyl)-3-hydroxyphenyl]-N-[6-[2-[2-[2-[2-[[(3S)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-2,3-dihydro-1H-inden-1-yl]-1,2-oxazole-3-carboxamide (CID 167039408) is 5-[4-(dimethylcarbamoyl)-3-hydroxyphenyl]-N-[6-[2-[2-[2-[2-[[(3S)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-2,3-dihydro-1H-inden-1-yl]-1,2-oxazole-3-carboxamide.

What is the SMILES notation for 5-[4-(dimethylcarbamoyl)-3-hydroxyphenyl]-N-[6-[2-[2-[2-[2-[[(3S)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-2,3-dihydro-1H-inden-1-yl]-1,2-oxazole-3-carboxamide?

The canonical SMILES for 5-[4-(dimethylcarbamoyl)-3-hydroxyphenyl]-N-[6-[2-[2-[2-[2-[[(3S)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-2,3-dihydro-1H-inden-1-yl]-1,2-oxazole-3-carboxamide is Cc1ncsc1-c1ccc([C@@H](C)CC(=O)NCCOCCOCCNC(=O)COc2ccc3c(c2)C(NC(=O)c2cc(-c4ccc(C(=O)N(C)C)c(O)c4)on2)CC3)cc1.

What is the InChIKey of 5-[4-(dimethylcarbamoyl)-3-hydroxyphenyl]-N-[6-[2-[2-[2-[2-[[(3S)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-2,3-dihydro-1H-inden-1-yl]-1,2-oxazole-3-carboxamide?

The InChIKey is ROTCTFQUMLYUDL-XLYAUNJQSA-N. The full InChI is InChI=1S/C44H50N6O9S/c1-27(29-5-7-31(8-6-29)42-28(2)47-26-60-42)21-40(52)45-15-17-56-19-20-57-18-16-46-41(53)25-58-33-12-9-30-11-14-36(35(30)23-33)48-43(54)37-24-39(59-49-37)32-10-13-34(38(51)22-32)44(55)50(3)4/h5-10,12-13,22-24,26-27,36,51H,11,14-21,25H2,1-4H3,(H,45,52)(H,46,53)(H,48,54)/t27-,36?/m0/s1.

What are the key properties of 5-[4-(dimethylcarbamoyl)-3-hydroxyphenyl]-N-[6-[2-[2-[2-[2-[[(3S)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-2,3-dihydro-1H-inden-1-yl]-1,2-oxazole-3-carboxamide?

5-[4-(dimethylcarbamoyl)-3-hydroxyphenyl]-N-[6-[2-[2-[2-[2-[[(3S)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-2,3-dihydro-1H-inden-1-yl]-1,2-oxazole-3-carboxamide has a molecular weight of 838.98 g/mol, XLogP of 5.44, 20 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(dimethylcarbamoyl)-3-hydroxyphenyl]-N-[6-[2-[2-[2-[2-[[(3S)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-2,3-dihydro-1H-inden-1-yl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 167039408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).