5-[4-(dimethylcarbamoyl)-3-hydroxyphenyl]-N-[(1R)-6-[2-[[(3S)-3-[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]ethylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]-1,2-oxazole-3-carboxamide

C53H60FN9O10S — CID 175976542

About 5-[4-(dimethylcarbamoyl)-3-hydroxyphenyl]-N-[(1R)-6-[2-[[(3S)-3-[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]ethylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]-1,2-oxazole-3-carboxamide

5-[4-(dimethylcarbamoyl)-3-hydroxyphenyl]-N-[(1R)-6-[2-[[(3S)-3-[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]ethylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]-1,2-oxazole-3-carboxamide (PubChem CID 175976542) has the molecular formula C53H60FN9O10S and a molecular weight of 1034.18 g/mol. Its IUPAC name is 5-[4-(dimethylcarbamoyl)-3-hydroxyphenyl]-N-[(1R)-6-[2-[[(3S)-3-[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]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-[[(3S)-3-[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]ethylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]-1,2-oxazole-3-carboxamide
• PubChem CID: 175976542
• Molecular Formula: C53H60FN9O10S
• Molecular Weight: 1034.18 g/mol
• Exact Mass: 1033.42
• IUPAC Name: 5-[4-(dimethylcarbamoyl)-3-hydroxyphenyl]-N-[(1R)-6-[2-[[(3S)-3-[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]ethylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]-1,2-oxazole-3-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@H](CC(=O)NCCNC(=O)c2ccc3c(c2)[C@H](NC(=O)c2cc(-c4ccc(C(=O)N(C)C)c(O)c4)on2)CC3)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C53H60FN9O10S/c1-28-44(74-27-57-28)31-10-8-30(9-11-31)38(59-48(69)40-23-34(64)26-63(40)50(71)45(52(2,3)4)60-51(72)53(54)17-18-53)25-43(66)55-19-20-56-46(67)33-12-7-29-14-16-37(36(29)21-33)58-47(68)39-24-42(73-61-39)32-13-15-35(41(65)22-32)49(70)62(5)6/h7-13,15,21-22,24,27,34,37-38,40,45,64-65H,14,16-20,23,25-26H2,1-6H3,(H,55,66)(H,56,67)(H,58,68)(H,59,69)(H,60,72)/t34-,37-,38+,40+,45-/m1/s1
• InChIKey: XZMANROPTZVADO-URCFEMISSA-N
• XLogP: 4.69
• TPSA: 265.50 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1034.18
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	7
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-[[(3S)-3-[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]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-[[(3S)-3-[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]ethylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]-1,2-oxazole-3-carboxamide (CID 175976542) is 5-[4-(dimethylcarbamoyl)-3-hydroxyphenyl]-N-[(1R)-6-[2-[[(3S)-3-[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]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-[[(3S)-3-[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]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-[[(3S)-3-[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]ethylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]-1,2-oxazole-3-carboxamide is Cc1ncsc1-c1ccc([C@H](CC(=O)NCCNC(=O)c2ccc3c(c2)[C@H](NC(=O)c2cc(-c4ccc(C(=O)N(C)C)c(O)c4)on2)CC3)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)cc1.

What is the InChIKey of 5-[4-(dimethylcarbamoyl)-3-hydroxyphenyl]-N-[(1R)-6-[2-[[(3S)-3-[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]ethylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]-1,2-oxazole-3-carboxamide?

The InChIKey is XZMANROPTZVADO-URCFEMISSA-N. The full InChI is InChI=1S/C53H60FN9O10S/c1-28-44(74-27-57-28)31-10-8-30(9-11-31)38(59-48(69)40-23-34(64)26-63(40)50(71)45(52(2,3)4)60-51(72)53(54)17-18-53)25-43(66)55-19-20-56-46(67)33-12-7-29-14-16-37(36(29)21-33)58-47(68)39-24-42(73-61-39)32-13-15-35(41(65)22-32)49(70)62(5)6/h7-13,15,21-22,24,27,34,37-38,40,45,64-65H,14,16-20,23,25-26H2,1-6H3,(H,55,66)(H,56,67)(H,58,68)(H,59,69)(H,60,72)/t34-,37-,38+,40+,45-/m1/s1.

What are the key properties of 5-[4-(dimethylcarbamoyl)-3-hydroxyphenyl]-N-[(1R)-6-[2-[[(3S)-3-[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]ethylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]-1,2-oxazole-3-carboxamide?

5-[4-(dimethylcarbamoyl)-3-hydroxyphenyl]-N-[(1R)-6-[2-[[(3S)-3-[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]ethylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]-1,2-oxazole-3-carboxamide has a molecular weight of 1034.18 g/mol, XLogP of 4.69, 17 rotatable bonds, 7 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-[[(3S)-3-[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]ethylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 175976542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).