(2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[3,5-difluoro-4-[(3R)-2-[(2S)-3-hydroxy-2-methylpropyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C53H67F2N5O9S — CID 148581116

About (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[3,5-difluoro-4-[(3R)-2-[(2S)-3-hydroxy-2-methylpropyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[3,5-difluoro-4-[(3R)-2-[(2S)-3-hydroxy-2-methylpropyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 148581116) has the molecular formula C53H67F2N5O9S and a molecular weight of 988.21 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[3,5-difluoro-4-[(3R)-2-[(2S)-3-hydroxy-2-methylpropyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[3,5-difluoro-4-[(3R)-2-[(2S)-3-hydroxy-2-methylpropyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 148581116
• Molecular Formula: C53H67F2N5O9S
• Molecular Weight: 988.21 g/mol
• Exact Mass: 987.46
• IUPAC Name: (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[3,5-difluoro-4-[(3R)-2-[(2S)-3-hydroxy-2-methylpropyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCOc2cc(F)c(C3C4=C(C[C@@H](C)N3C[C@H](C)CO)c3ccccc3C4)c(F)c2)C(C)(C)C)cc1
• InChI: InChI=1S/C53H67F2N5O9S/c1-32(29-61)27-59-33(2)21-41-40-10-8-7-9-37(40)22-42(41)48(59)47-43(54)24-39(25-44(47)55)69-20-19-67-16-15-66-17-18-68-30-46(63)58-50(53(4,5)6)52(65)60-28-38(62)23-45(60)51(64)56-26-35-11-13-36(14-12-35)49-34(3)57-31-70-49/h7-14,24-25,31-33,38,45,48,50,61-62H,15-23,26-30H2,1-6H3,(H,56,64)(H,58,63)/t32-,33+,38+,45-,48?,50+/m0/s1
• InChIKey: MYTKDASCHBNRTN-XKCMBFAJSA-N
• XLogP: 6.41
• TPSA: 172.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	988.21
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[3,5-difluoro-4-[(3R)-2-[(2S)-3-hydroxy-2-methylpropyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[3,5-difluoro-4-[(3R)-2-[(2S)-3-hydroxy-2-methylpropyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 148581116) is (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[3,5-difluoro-4-[(3R)-2-[(2S)-3-hydroxy-2-methylpropyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[3,5-difluoro-4-[(3R)-2-[(2S)-3-hydroxy-2-methylpropyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[3,5-difluoro-4-[(3R)-2-[(2S)-3-hydroxy-2-methylpropyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCOc2cc(F)c(C3C4=C(C[C@@H](C)N3C[C@H](C)CO)c3ccccc3C4)c(F)c2)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[3,5-difluoro-4-[(3R)-2-[(2S)-3-hydroxy-2-methylpropyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is MYTKDASCHBNRTN-XKCMBFAJSA-N. The full InChI is InChI=1S/C53H67F2N5O9S/c1-32(29-61)27-59-33(2)21-41-40-10-8-7-9-37(40)22-42(41)48(59)47-43(54)24-39(25-44(47)55)69-20-19-67-16-15-66-17-18-68-30-46(63)58-50(53(4,5)6)52(65)60-28-38(62)23-45(60)51(64)56-26-35-11-13-36(14-12-35)49-34(3)57-31-70-49/h7-14,24-25,31-33,38,45,48,50,61-62H,15-23,26-30H2,1-6H3,(H,56,64)(H,58,63)/t32-,33+,38+,45-,48?,50+/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[3,5-difluoro-4-[(3R)-2-[(2S)-3-hydroxy-2-methylpropyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[3,5-difluoro-4-[(3R)-2-[(2S)-3-hydroxy-2-methylpropyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 988.21 g/mol, XLogP of 6.41, 22 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[3,5-difluoro-4-[(3R)-2-[(2S)-3-hydroxy-2-methylpropyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 148581116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).