N-[(1R)-2,3-dihydro-1H-inden-1-yl]-5-[4-[2-[5-[[2-[2-[[[(2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]acetyl]amino]pentanoylamino]ethyl-methylcarbamoyl]-3-hydroxyphenyl]-1,2-oxazole-3-carboxamide

C56H66FN9O11S — CID 170426153

About N-[(1R)-2,3-dihydro-1H-inden-1-yl]-5-[4-[2-[5-[[2-[2-[[[(2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]acetyl]amino]pentanoylamino]ethyl-methylcarbamoyl]-3-hydroxyphenyl]-1,2-oxazole-3-carboxamide

N-[(1R)-2,3-dihydro-1H-inden-1-yl]-5-[4-[2-[5-[[2-[2-[[[(2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]acetyl]amino]pentanoylamino]ethyl-methylcarbamoyl]-3-hydroxyphenyl]-1,2-oxazole-3-carboxamide (PubChem CID 170426153) has the molecular formula C56H66FN9O11S and a molecular weight of 1092.26 g/mol. Its IUPAC name is N-[(1R)-2,3-dihydro-1H-inden-1-yl]-5-[4-[2-[5-[[2-[2-[[[(2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]acetyl]amino]pentanoylamino]ethyl-methylcarbamoyl]-3-hydroxyphenyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-2,3-dihydro-1H-inden-1-yl]-5-[4-[2-[5-[[2-[2-[[[(2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]acetyl]amino]pentanoylamino]ethyl-methylcarbamoyl]-3-hydroxyphenyl]-1,2-oxazole-3-carboxamide
• PubChem CID: 170426153
• Molecular Formula: C56H66FN9O11S
• Molecular Weight: 1092.26 g/mol
• Exact Mass: 1091.46
• IUPAC Name: N-[(1R)-2,3-dihydro-1H-inden-1-yl]-5-[4-[2-[5-[[2-[2-[[[(2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]acetyl]amino]pentanoylamino]ethyl-methylcarbamoyl]-3-hydroxyphenyl]-1,2-oxazole-3-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)C2(F)CC2)C(C)(C)C)c(OCC(=O)NCCCCC(=O)NCCN(C)C(=O)c2ccc(-c3cc(C(=O)N[C@@H]4CCc5ccccc54)no3)cc2O)c1
• InChI: InChI=1S/C56H66FN9O11S/c1-32-48(78-31-61-32)35-13-14-36(28-60-51(72)42-26-37(67)29-66(42)53(74)49(55(2,3)4)63-54(75)56(57)19-20-56)44(25-35)76-30-47(70)58-21-9-8-12-46(69)59-22-23-65(5)52(73)39-17-15-34(24-43(39)68)45-27-41(64-77-45)50(71)62-40-18-16-33-10-6-7-11-38(33)40/h6-7,10-11,13-15,17,24-25,27,31,37,40,42,49,67-68H,8-9,12,16,18-23,26,28-30H2,1-5H3,(H,58,70)(H,59,69)(H,60,72)(H,62,71)(H,63,75)/t37-,40-,42+,49?/m1/s1
• InChIKey: YNENFWKXCKUMRT-OYDBSADOSA-N
• XLogP: 5.06
• TPSA: 274.73 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1092.26
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2,3-dihydro-1H-inden-1-yl]-5-[4-[2-[5-[[2-[2-[[[(2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]acetyl]amino]pentanoylamino]ethyl-methylcarbamoyl]-3-hydroxyphenyl]-1,2-oxazole-3-carboxamide?

The IUPAC name of N-[(1R)-2,3-dihydro-1H-inden-1-yl]-5-[4-[2-[5-[[2-[2-[[[(2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]acetyl]amino]pentanoylamino]ethyl-methylcarbamoyl]-3-hydroxyphenyl]-1,2-oxazole-3-carboxamide (CID 170426153) is N-[(1R)-2,3-dihydro-1H-inden-1-yl]-5-[4-[2-[5-[[2-[2-[[[(2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]acetyl]amino]pentanoylamino]ethyl-methylcarbamoyl]-3-hydroxyphenyl]-1,2-oxazole-3-carboxamide.

What is the SMILES notation for N-[(1R)-2,3-dihydro-1H-inden-1-yl]-5-[4-[2-[5-[[2-[2-[[[(2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]acetyl]amino]pentanoylamino]ethyl-methylcarbamoyl]-3-hydroxyphenyl]-1,2-oxazole-3-carboxamide?

The canonical SMILES for N-[(1R)-2,3-dihydro-1H-inden-1-yl]-5-[4-[2-[5-[[2-[2-[[[(2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]acetyl]amino]pentanoylamino]ethyl-methylcarbamoyl]-3-hydroxyphenyl]-1,2-oxazole-3-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)C2(F)CC2)C(C)(C)C)c(OCC(=O)NCCCCC(=O)NCCN(C)C(=O)c2ccc(-c3cc(C(=O)N[C@@H]4CCc5ccccc54)no3)cc2O)c1.

What is the InChIKey of N-[(1R)-2,3-dihydro-1H-inden-1-yl]-5-[4-[2-[5-[[2-[2-[[[(2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]acetyl]amino]pentanoylamino]ethyl-methylcarbamoyl]-3-hydroxyphenyl]-1,2-oxazole-3-carboxamide?

The InChIKey is YNENFWKXCKUMRT-OYDBSADOSA-N. The full InChI is InChI=1S/C56H66FN9O11S/c1-32-48(78-31-61-32)35-13-14-36(28-60-51(72)42-26-37(67)29-66(42)53(74)49(55(2,3)4)63-54(75)56(57)19-20-56)44(25-35)76-30-47(70)58-21-9-8-12-46(69)59-22-23-65(5)52(73)39-17-15-34(24-43(39)68)45-27-41(64-77-45)50(71)62-40-18-16-33-10-6-7-11-38(33)40/h6-7,10-11,13-15,17,24-25,27,31,37,40,42,49,67-68H,8-9,12,16,18-23,26,28-30H2,1-5H3,(H,58,70)(H,59,69)(H,60,72)(H,62,71)(H,63,75)/t37-,40-,42+,49?/m1/s1.

What are the key properties of N-[(1R)-2,3-dihydro-1H-inden-1-yl]-5-[4-[2-[5-[[2-[2-[[[(2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]acetyl]amino]pentanoylamino]ethyl-methylcarbamoyl]-3-hydroxyphenyl]-1,2-oxazole-3-carboxamide?

N-[(1R)-2,3-dihydro-1H-inden-1-yl]-5-[4-[2-[5-[[2-[2-[[[(2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]acetyl]amino]pentanoylamino]ethyl-methylcarbamoyl]-3-hydroxyphenyl]-1,2-oxazole-3-carboxamide has a molecular weight of 1092.26 g/mol, XLogP of 5.06, 22 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-2,3-dihydro-1H-inden-1-yl]-5-[4-[2-[5-[[2-[2-[[[(2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]acetyl]amino]pentanoylamino]ethyl-methylcarbamoyl]-3-hydroxyphenyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 170426153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).