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

C62H78FN9O15S — CID 170426211

About 5-[4-(dimethylcarbamoyl)-3-hydroxyphenyl]-N-[(1R)-6-[2-[2-[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]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-[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]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-2,3-dihydro-1H-inden-1-yl]-1,2-oxazole-3-carboxamide (PubChem CID 170426211) has the molecular formula C62H78FN9O15S and a molecular weight of 1240.42 g/mol. Its IUPAC name is 5-[4-(dimethylcarbamoyl)-3-hydroxyphenyl]-N-[(1R)-6-[2-[2-[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]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-[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]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-2,3-dihydro-1H-inden-1-yl]-1,2-oxazole-3-carboxamide
• PubChem CID: 170426211
• Molecular Formula: C62H78FN9O15S
• Molecular Weight: 1240.42 g/mol
• Exact Mass: 1239.53
• IUPAC Name: 5-[4-(dimethylcarbamoyl)-3-hydroxyphenyl]-N-[(1R)-6-[2-[2-[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]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-2,3-dihydro-1H-inden-1-yl]-1,2-oxazole-3-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@H](CC(=O)NCCOCCOCCOCCOCCNC(=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/C62H78FN9O15S/c1-37-54(88-36-66-37)40-9-7-39(8-10-40)47(68-57(78)49-30-42(73)34-72(49)59(80)55(61(2,3)4)69-60(81)62(63)17-18-62)33-52(75)64-19-21-82-23-25-84-27-28-85-26-24-83-22-20-65-53(76)35-86-43-14-11-38-13-16-46(45(38)31-43)67-56(77)48-32-51(87-70-48)41-12-15-44(50(74)29-41)58(79)71(5)6/h7-12,14-15,29,31-32,36,42,46-47,49,55,73-74H,13,16-28,30,33-35H2,1-6H3,(H,64,75)(H,65,76)(H,67,77)(H,68,78)(H,69,81)/t42-,46-,47+,49+,55-/m1/s1
• InChIKey: OBWGTIZSFZNBCL-IJURVQGVSA-N
• XLogP: 4.52
• TPSA: 311.65 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 31
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1240.42
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

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-[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]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-[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]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-2,3-dihydro-1H-inden-1-yl]-1,2-oxazole-3-carboxamide (CID 170426211) is 5-[4-(dimethylcarbamoyl)-3-hydroxyphenyl]-N-[(1R)-6-[2-[2-[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]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-[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]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-[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]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-2,3-dihydro-1H-inden-1-yl]-1,2-oxazole-3-carboxamide is Cc1ncsc1-c1ccc([C@H](CC(=O)NCCOCCOCCOCCOCCNC(=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-[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]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-2,3-dihydro-1H-inden-1-yl]-1,2-oxazole-3-carboxamide?

The InChIKey is OBWGTIZSFZNBCL-IJURVQGVSA-N. The full InChI is InChI=1S/C62H78FN9O15S/c1-37-54(88-36-66-37)40-9-7-39(8-10-40)47(68-57(78)49-30-42(73)34-72(49)59(80)55(61(2,3)4)69-60(81)62(63)17-18-62)33-52(75)64-19-21-82-23-25-84-27-28-85-26-24-83-22-20-65-53(76)35-86-43-14-11-38-13-16-46(45(38)31-43)67-56(77)48-32-51(87-70-48)41-12-15-44(50(74)29-41)58(79)71(5)6/h7-12,14-15,29,31-32,36,42,46-47,49,55,73-74H,13,16-28,30,33-35H2,1-6H3,(H,64,75)(H,65,76)(H,67,77)(H,68,78)(H,69,81)/t42-,46-,47+,49+,55-/m1/s1.

What are the key properties of 5-[4-(dimethylcarbamoyl)-3-hydroxyphenyl]-N-[(1R)-6-[2-[2-[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]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-[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]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-2,3-dihydro-1H-inden-1-yl]-1,2-oxazole-3-carboxamide has a molecular weight of 1240.42 g/mol, XLogP of 4.52, 31 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(dimethylcarbamoyl)-3-hydroxyphenyl]-N-[(1R)-6-[2-[2-[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]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-2,3-dihydro-1H-inden-1-yl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 170426211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).