5-[4-(dimethylcarbamoyl)-3-hydroxyphenyl]-N-[(1R)-6-[2-[3-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]-1,2-oxazole-3-carboxamide

C50H58N8O10S — CID 170426236

About 5-[4-(dimethylcarbamoyl)-3-hydroxyphenyl]-N-[(1R)-6-[2-[3-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]-1,2-oxazole-3-carboxamide

5-[4-(dimethylcarbamoyl)-3-hydroxyphenyl]-N-[(1R)-6-[2-[3-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]-1,2-oxazole-3-carboxamide (PubChem CID 170426236) has the molecular formula C50H58N8O10S and a molecular weight of 963.13 g/mol. Its IUPAC name is 5-[4-(dimethylcarbamoyl)-3-hydroxyphenyl]-N-[(1R)-6-[2-[3-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[4-(dimethylcarbamoyl)-3-hydroxyphenyl]-N-[(1R)-6-[2-[3-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]-1,2-oxazole-3-carboxamide
• PubChem CID: 170426236
• Molecular Formula: C50H58N8O10S
• Molecular Weight: 963.13 g/mol
• Exact Mass: 962.40
• IUPAC Name: 5-[4-(dimethylcarbamoyl)-3-hydroxyphenyl]-N-[(1R)-6-[2-[3-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]-1,2-oxazole-3-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)CCOCCNC(=O)c2ccc3c(c2)[C@H](NC(=O)c2cc(-c4ccc(C(=O)N(C)C)c(O)c4)on2)CC3)C(C)(C)C)cc1
• InChI: InChI=1S/C50H58N8O10S/c1-28-43(69-27-53-28)31-9-7-29(8-10-31)25-52-47(64)39-23-34(59)26-58(39)49(66)44(50(2,3)4)55-42(61)17-19-67-20-18-51-45(62)33-12-11-30-14-16-37(36(30)21-33)54-46(63)38-24-41(68-56-38)32-13-15-35(40(60)22-32)48(65)57(5)6/h7-13,15,21-22,24,27,34,37,39,44,59-60H,14,16-20,23,25-26H2,1-6H3,(H,51,62)(H,52,64)(H,54,63)(H,55,61)/t34-,37-,39+,44?/m1/s1
• InChIKey: OOHWRIYJUSSYDX-COGHAOOASA-N
• XLogP: 4.54
• TPSA: 245.63 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	963.13
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

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-[(1R)-6-[2-[3-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]-1,2-oxazole-3-carboxamide?

The IUPAC name of 5-[4-(dimethylcarbamoyl)-3-hydroxyphenyl]-N-[(1R)-6-[2-[3-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]-1,2-oxazole-3-carboxamide (CID 170426236) is 5-[4-(dimethylcarbamoyl)-3-hydroxyphenyl]-N-[(1R)-6-[2-[3-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]-1,2-oxazole-3-carboxamide.

What is the SMILES notation for 5-[4-(dimethylcarbamoyl)-3-hydroxyphenyl]-N-[(1R)-6-[2-[3-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]-1,2-oxazole-3-carboxamide?

The canonical SMILES for 5-[4-(dimethylcarbamoyl)-3-hydroxyphenyl]-N-[(1R)-6-[2-[3-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]-1,2-oxazole-3-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)CCOCCNC(=O)c2ccc3c(c2)[C@H](NC(=O)c2cc(-c4ccc(C(=O)N(C)C)c(O)c4)on2)CC3)C(C)(C)C)cc1.

What is the InChIKey of 5-[4-(dimethylcarbamoyl)-3-hydroxyphenyl]-N-[(1R)-6-[2-[3-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]-1,2-oxazole-3-carboxamide?

The InChIKey is OOHWRIYJUSSYDX-COGHAOOASA-N. The full InChI is InChI=1S/C50H58N8O10S/c1-28-43(69-27-53-28)31-9-7-29(8-10-31)25-52-47(64)39-23-34(59)26-58(39)49(66)44(50(2,3)4)55-42(61)17-19-67-20-18-51-45(62)33-12-11-30-14-16-37(36(30)21-33)54-46(63)38-24-41(68-56-38)32-13-15-35(40(60)22-32)48(65)57(5)6/h7-13,15,21-22,24,27,34,37,39,44,59-60H,14,16-20,23,25-26H2,1-6H3,(H,51,62)(H,52,64)(H,54,63)(H,55,61)/t34-,37-,39+,44?/m1/s1.

What are the key properties of 5-[4-(dimethylcarbamoyl)-3-hydroxyphenyl]-N-[(1R)-6-[2-[3-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]-1,2-oxazole-3-carboxamide?

5-[4-(dimethylcarbamoyl)-3-hydroxyphenyl]-N-[(1R)-6-[2-[3-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]-1,2-oxazole-3-carboxamide has a molecular weight of 963.13 g/mol, XLogP of 4.54, 17 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(dimethylcarbamoyl)-3-hydroxyphenyl]-N-[(1R)-6-[2-[3-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 170426236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).