5-[4-(dimethylcarbamoyl)-3-hydroxyphenyl]-N-[(1R)-6-[2-[2-[2-[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]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-2,3-dihydro-1H-inden-1-yl]-1,2-oxazole-3-carboxamide

C58H70FN9O13S — CID 170426216

About 5-[4-(dimethylcarbamoyl)-3-hydroxyphenyl]-N-[(1R)-6-[2-[2-[2-[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]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-2,3-dihydro-1H-inden-1-yl]-1,2-oxazole-3-carboxamide

5-[4-(dimethylcarbamoyl)-3-hydroxyphenyl]-N-[(1R)-6-[2-[2-[2-[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]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-2,3-dihydro-1H-inden-1-yl]-1,2-oxazole-3-carboxamide (PubChem CID 170426216) has the molecular formula C58H70FN9O13S and a molecular weight of 1152.31 g/mol. Its IUPAC name is 5-[4-(dimethylcarbamoyl)-3-hydroxyphenyl]-N-[(1R)-6-[2-[2-[2-[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]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-[(1R)-6-[2-[2-[2-[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]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-2,3-dihydro-1H-inden-1-yl]-1,2-oxazole-3-carboxamide
• PubChem CID: 170426216
• Molecular Formula: C58H70FN9O13S
• Molecular Weight: 1152.31 g/mol
• Exact Mass: 1151.48
• IUPAC Name: 5-[4-(dimethylcarbamoyl)-3-hydroxyphenyl]-N-[(1R)-6-[2-[2-[2-[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]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-2,3-dihydro-1H-inden-1-yl]-1,2-oxazole-3-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@H](CC(=O)NCCOCCOCCNC(=O)COc2ccc3c(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/C58H70FN9O13S/c1-33-50(82-32-62-33)36-9-7-35(8-10-36)43(64-53(74)45-26-38(69)30-68(45)55(76)51(57(2,3)4)65-56(77)58(59)17-18-58)29-48(71)60-19-21-78-23-24-79-22-20-61-49(72)31-80-39-14-11-34-13-16-42(41(34)27-39)63-52(73)44-28-47(81-66-44)37-12-15-40(46(70)25-37)54(75)67(5)6/h7-12,14-15,25,27-28,32,38,42-43,45,51,69-70H,13,16-24,26,29-31H2,1-6H3,(H,60,71)(H,61,72)(H,63,73)(H,64,74)(H,65,77)/t38-,42-,43+,45+,51-/m1/s1
• InChIKey: JWPXBLNLVPHBSQ-GBXXUNLVSA-N
• XLogP: 4.49
• TPSA: 293.19 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 25
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1152.31
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

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-[2-[2-[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]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-[(1R)-6-[2-[2-[2-[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]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-2,3-dihydro-1H-inden-1-yl]-1,2-oxazole-3-carboxamide (CID 170426216) is 5-[4-(dimethylcarbamoyl)-3-hydroxyphenyl]-N-[(1R)-6-[2-[2-[2-[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]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-[(1R)-6-[2-[2-[2-[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]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-[(1R)-6-[2-[2-[2-[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]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-2,3-dihydro-1H-inden-1-yl]-1,2-oxazole-3-carboxamide is Cc1ncsc1-c1ccc([C@H](CC(=O)NCCOCCOCCNC(=O)COc2ccc3c(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-[2-[2-[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]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-2,3-dihydro-1H-inden-1-yl]-1,2-oxazole-3-carboxamide?

The InChIKey is JWPXBLNLVPHBSQ-GBXXUNLVSA-N. The full InChI is InChI=1S/C58H70FN9O13S/c1-33-50(82-32-62-33)36-9-7-35(8-10-36)43(64-53(74)45-26-38(69)30-68(45)55(76)51(57(2,3)4)65-56(77)58(59)17-18-58)29-48(71)60-19-21-78-23-24-79-22-20-61-49(72)31-80-39-14-11-34-13-16-42(41(34)27-39)63-52(73)44-28-47(81-66-44)37-12-15-40(46(70)25-37)54(75)67(5)6/h7-12,14-15,25,27-28,32,38,42-43,45,51,69-70H,13,16-24,26,29-31H2,1-6H3,(H,60,71)(H,61,72)(H,63,73)(H,64,74)(H,65,77)/t38-,42-,43+,45+,51-/m1/s1.

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

5-[4-(dimethylcarbamoyl)-3-hydroxyphenyl]-N-[(1R)-6-[2-[2-[2-[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]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-2,3-dihydro-1H-inden-1-yl]-1,2-oxazole-3-carboxamide has a molecular weight of 1152.31 g/mol, XLogP of 4.49, 25 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(dimethylcarbamoyl)-3-hydroxyphenyl]-N-[(1R)-6-[2-[2-[2-[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]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-2,3-dihydro-1H-inden-1-yl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 170426216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).