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

C53H60FN9O10S — CID 170426110

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

N-[(1R)-2,3-dihydro-1H-inden-1-yl]-5-[4-[2-[[2-[[3-[[(2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]acetyl]amino]ethyl-methylcarbamoyl]-3-hydroxyphenyl]-1,2-oxazole-3-carboxamide (PubChem CID 170426110) has the molecular formula C53H60FN9O10S and a molecular weight of 1034.18 g/mol. Its IUPAC name is N-[(1R)-2,3-dihydro-1H-inden-1-yl]-5-[4-[2-[[2-[[3-[[(2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]acetyl]amino]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-[[2-[[3-[[(2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]acetyl]amino]ethyl-methylcarbamoyl]-3-hydroxyphenyl]-1,2-oxazole-3-carboxamide
• PubChem CID: 170426110
• Molecular Formula: C53H60FN9O10S
• Molecular Weight: 1034.18 g/mol
• Exact Mass: 1033.42
• IUPAC Name: N-[(1R)-2,3-dihydro-1H-inden-1-yl]-5-[4-[2-[[2-[[3-[[(2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]acetyl]amino]ethyl-methylcarbamoyl]-3-hydroxyphenyl]-1,2-oxazole-3-carboxamide
• SMILES: Cc1ncsc1-c1ccc(C(CC(=O)NCC(=O)NCCN(C)C(=O)c2ccc(-c3cc(C(=O)N[C@@H]4CCc5ccccc54)no3)cc2O)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)C2(F)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C53H60FN9O10S/c1-29-45(74-28-57-29)32-12-10-31(11-13-32)38(59-48(69)40-23-34(64)27-63(40)50(71)46(52(2,3)4)60-51(72)53(54)18-19-53)25-43(66)56-26-44(67)55-20-21-62(5)49(70)36-16-14-33(22-41(36)65)42-24-39(61-73-42)47(68)58-37-17-15-30-8-6-7-9-35(30)37/h6-14,16,22,24,28,34,37-38,40,46,64-65H,15,17-21,23,25-27H2,1-5H3,(H,55,67)(H,56,66)(H,58,68)(H,59,69)(H,60,72)/t34-,37-,38?,40+,46?/m1/s1
• InChIKey: ROPHMMBSRZDBCK-GJNPIGRRSA-N
• XLogP: 4.44
• TPSA: 265.50 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1034.18
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2,3-dihydro-1H-inden-1-yl]-5-[4-[2-[[2-[[3-[[(2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]acetyl]amino]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-[[2-[[3-[[(2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]acetyl]amino]ethyl-methylcarbamoyl]-3-hydroxyphenyl]-1,2-oxazole-3-carboxamide (CID 170426110) is N-[(1R)-2,3-dihydro-1H-inden-1-yl]-5-[4-[2-[[2-[[3-[[(2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]acetyl]amino]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-[[2-[[3-[[(2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]acetyl]amino]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-[[2-[[3-[[(2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]acetyl]amino]ethyl-methylcarbamoyl]-3-hydroxyphenyl]-1,2-oxazole-3-carboxamide is Cc1ncsc1-c1ccc(C(CC(=O)NCC(=O)NCCN(C)C(=O)c2ccc(-c3cc(C(=O)N[C@@H]4CCc5ccccc54)no3)cc2O)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)C2(F)CC2)C(C)(C)C)cc1.

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

The InChIKey is ROPHMMBSRZDBCK-GJNPIGRRSA-N. The full InChI is InChI=1S/C53H60FN9O10S/c1-29-45(74-28-57-29)32-12-10-31(11-13-32)38(59-48(69)40-23-34(64)27-63(40)50(71)46(52(2,3)4)60-51(72)53(54)18-19-53)25-43(66)56-26-44(67)55-20-21-62(5)49(70)36-16-14-33(22-41(36)65)42-24-39(61-73-42)47(68)58-37-17-15-30-8-6-7-9-35(30)37/h6-14,16,22,24,28,34,37-38,40,46,64-65H,15,17-21,23,25-27H2,1-5H3,(H,55,67)(H,56,66)(H,58,68)(H,59,69)(H,60,72)/t34-,37-,38?,40+,46?/m1/s1.

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

N-[(1R)-2,3-dihydro-1H-inden-1-yl]-5-[4-[2-[[2-[[3-[[(2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]acetyl]amino]ethyl-methylcarbamoyl]-3-hydroxyphenyl]-1,2-oxazole-3-carboxamide has a molecular weight of 1034.18 g/mol, XLogP of 4.44, 18 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-2,3-dihydro-1H-inden-1-yl]-5-[4-[2-[[2-[[3-[[(2S,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]acetyl]amino]ethyl-methylcarbamoyl]-3-hydroxyphenyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 170426110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).