(2S,4R)-1-[(2S)-2-[[4-[5-[3,5-difluoro-4-[(1R)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]benzoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C55H63F3N6O5S — CID 138727367

About (2S,4R)-1-[(2S)-2-[[4-[5-[3,5-difluoro-4-[(1R)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]benzoyl]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-[[4-[5-[3,5-difluoro-4-[(1R)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]benzoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 138727367) has the molecular formula C55H63F3N6O5S and a molecular weight of 977.21 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[4-[5-[3,5-difluoro-4-[(1R)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]benzoyl]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-[[4-[5-[3,5-difluoro-4-[(1R)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]benzoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 138727367
• Molecular Formula: C55H63F3N6O5S
• Molecular Weight: 977.21 g/mol
• Exact Mass: 976.45
• IUPAC Name: (2S,4R)-1-[(2S)-2-[[4-[5-[3,5-difluoro-4-[(1R)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]benzoyl]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)c2ccc(CCCCCOc3cc(F)c([C@@H]4c5[nH]c6ccccc6c5CCN4CC(C)(C)F)c(F)c3)cc2)C(C)(C)C)cc1
• InChI: InChI=1S/C55H63F3N6O5S/c1-33-49(70-32-60-33)36-19-17-35(18-20-36)29-59-52(67)45-26-38(65)30-64(45)53(68)50(54(2,3)4)62-51(66)37-21-15-34(16-22-37)12-8-7-11-25-69-39-27-42(56)46(43(57)28-39)48-47-41(23-24-63(48)31-55(5,6)58)40-13-9-10-14-44(40)61-47/h9-10,13-22,27-28,32,38,45,48,50,61,65H,7-8,11-12,23-26,29-31H2,1-6H3,(H,59,67)(H,62,66)/t38-,45+,48-,50-/m1/s1
• InChIKey: IHFGQXVLPUIHPW-IAKVOJSASA-N
• XLogP: 9.79
• TPSA: 139.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	977.21
LogP ≤ 5	9.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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)-1-[(2S)-2-[[4-[5-[3,5-difluoro-4-[(1R)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]benzoyl]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-[[4-[5-[3,5-difluoro-4-[(1R)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]benzoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 138727367) is (2S,4R)-1-[(2S)-2-[[4-[5-[3,5-difluoro-4-[(1R)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]benzoyl]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-[[4-[5-[3,5-difluoro-4-[(1R)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]benzoyl]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-[[4-[5-[3,5-difluoro-4-[(1R)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]benzoyl]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)c2ccc(CCCCCOc3cc(F)c([C@@H]4c5[nH]c6ccccc6c5CCN4CC(C)(C)F)c(F)c3)cc2)C(C)(C)C)cc1.

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

The InChIKey is IHFGQXVLPUIHPW-IAKVOJSASA-N. The full InChI is InChI=1S/C55H63F3N6O5S/c1-33-49(70-32-60-33)36-19-17-35(18-20-36)29-59-52(67)45-26-38(65)30-64(45)53(68)50(54(2,3)4)62-51(66)37-21-15-34(16-22-37)12-8-7-11-25-69-39-27-42(56)46(43(57)28-39)48-47-41(23-24-63(48)31-55(5,6)58)40-13-9-10-14-44(40)61-47/h9-10,13-22,27-28,32,38,45,48,50,61,65H,7-8,11-12,23-26,29-31H2,1-6H3,(H,59,67)(H,62,66)/t38-,45+,48-,50-/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[[4-[5-[3,5-difluoro-4-[(1R)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]benzoyl]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-[[4-[5-[3,5-difluoro-4-[(1R)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]benzoyl]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 977.21 g/mol, XLogP of 9.79, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[[4-[5-[3,5-difluoro-4-[(1R)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]benzoyl]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 138727367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).