(2S,4R)-N-[(1R)-2-amino-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2-[[2-[2-[2-[2-[3,5-difluoro-4-[(3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide

C53H68F3N7O8S — CID 138726771

About (2S,4R)-N-[(1R)-2-amino-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2-[[2-[2-[2-[2-[3,5-difluoro-4-[(3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-N-[(1R)-2-amino-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2-[[2-[2-[2-[2-[3,5-difluoro-4-[(3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 138726771) has the molecular formula C53H68F3N7O8S and a molecular weight of 1020.23 g/mol. Its IUPAC name is (2S,4R)-N-[(1R)-2-amino-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2-[[2-[2-[2-[2-[3,5-difluoro-4-[(3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[(1R)-2-amino-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2-[[2-[2-[2-[2-[3,5-difluoro-4-[(3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 138726771
• Molecular Formula: C53H68F3N7O8S
• Molecular Weight: 1020.23 g/mol
• Exact Mass: 1019.48
• IUPAC Name: (2S,4R)-N-[(1R)-2-amino-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2-[[2-[2-[2-[2-[3,5-difluoro-4-[(3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@H](CN)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCOc2cc(F)c(C3c4[nH]c5ccccc5c4C[C@@H](C)N3CC(C)(C)F)c(F)c2)C(C)(C)C)cc1
• InChI: InChI=1S/C53H68F3N7O8S/c1-31-22-38-37-10-8-9-11-41(37)59-46(38)47(63(31)29-53(6,7)56)45-39(54)24-36(25-40(45)55)71-21-20-69-17-16-68-18-19-70-28-44(65)61-49(52(3,4)5)51(67)62-27-35(64)23-43(62)50(66)60-42(26-57)33-12-14-34(15-13-33)48-32(2)58-30-72-48/h8-15,24-25,30-31,35,42-43,47,49,59,64H,16-23,26-29,57H2,1-7H3,(H,60,66)(H,61,65)/t31-,35-,42+,43+,47?,49-/m1/s1
• InChIKey: SQIGWYRXEMLPEN-PKZXCKCQSA-N
• XLogP: 6.70
• TPSA: 193.60 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1020.23
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(1R)-2-amino-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2-[[2-[2-[2-[2-[3,5-difluoro-4-[(3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[(1R)-2-amino-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2-[[2-[2-[2-[2-[3,5-difluoro-4-[(3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide (CID 138726771) is (2S,4R)-N-[(1R)-2-amino-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2-[[2-[2-[2-[2-[3,5-difluoro-4-[(3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-[(1R)-2-amino-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2-[[2-[2-[2-[2-[3,5-difluoro-4-[(3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[(1R)-2-amino-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2-[[2-[2-[2-[2-[3,5-difluoro-4-[(3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc([C@H](CN)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCOc2cc(F)c(C3c4[nH]c5ccccc5c4C[C@@H](C)N3CC(C)(C)F)c(F)c2)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-N-[(1R)-2-amino-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2-[[2-[2-[2-[2-[3,5-difluoro-4-[(3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?

The InChIKey is SQIGWYRXEMLPEN-PKZXCKCQSA-N. The full InChI is InChI=1S/C53H68F3N7O8S/c1-31-22-38-37-10-8-9-11-41(37)59-46(38)47(63(31)29-53(6,7)56)45-39(54)24-36(25-40(45)55)71-21-20-69-17-16-68-18-19-70-28-44(65)61-49(52(3,4)5)51(67)62-27-35(64)23-43(62)50(66)60-42(26-57)33-12-14-34(15-13-33)48-32(2)58-30-72-48/h8-15,24-25,30-31,35,42-43,47,49,59,64H,16-23,26-29,57H2,1-7H3,(H,60,66)(H,61,65)/t31-,35-,42+,43+,47?,49-/m1/s1.

What are the key properties of (2S,4R)-N-[(1R)-2-amino-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2-[[2-[2-[2-[2-[3,5-difluoro-4-[(3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?

(2S,4R)-N-[(1R)-2-amino-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2-[[2-[2-[2-[2-[3,5-difluoro-4-[(3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 1020.23 g/mol, XLogP of 6.70, 22 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[(1R)-2-amino-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2-[[2-[2-[2-[2-[3,5-difluoro-4-[(3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 138726771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).