(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[3-[2-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C53H60N8O7S — CID 165370969

About (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[3-[2-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[3-[2-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 165370969) has the molecular formula C53H60N8O7S and a molecular weight of 953.18 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[3-[2-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[3-[2-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 165370969
• Molecular Formula: C53H60N8O7S
• Molecular Weight: 953.18 g/mol
• Exact Mass: 952.43
• IUPAC Name: (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[3-[2-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](c2cc(OCCN3CCC(OC4CC(Oc5ccc(-c6ccc7c8cnccc8n(C)c7c6)cn5)C4)CC3)no2)C(C)C)cc1
• InChI: InChI=1S/C53H60N8O7S/c1-31(2)50(53(64)61-29-38(62)23-46(61)52(63)57-32(3)34-6-8-35(9-7-34)51-33(4)56-30-69-51)47-26-49(58-68-47)65-21-20-60-18-15-39(16-19-60)66-40-24-41(25-40)67-48-13-11-37(27-55-48)36-10-12-42-43-28-54-17-14-44(43)59(5)45(42)22-36/h6-14,17,22,26-28,30-32,38-41,46,50,62H,15-16,18-21,23-25,29H2,1-5H3,(H,57,63)/t32-,38+,40?,41?,46-,50+/m0/s1
• InChIKey: JAVRXRXYGIYHPF-GWKJZQAFSA-N
• XLogP: 8.26
• TPSA: 170.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	953.18
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[3-[2-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[3-[2-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 165370969) is (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[3-[2-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[3-[2-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[3-[2-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](c2cc(OCCN3CCC(OC4CC(Oc5ccc(-c6ccc7c8cnccc8n(C)c7c6)cn5)C4)CC3)no2)C(C)C)cc1.

What is the InChIKey of (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[3-[2-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is JAVRXRXYGIYHPF-GWKJZQAFSA-N. The full InChI is InChI=1S/C53H60N8O7S/c1-31(2)50(53(64)61-29-38(62)23-46(61)52(63)57-32(3)34-6-8-35(9-7-34)51-33(4)56-30-69-51)47-26-49(58-68-47)65-21-20-60-18-15-39(16-19-60)66-40-24-41(25-40)67-48-13-11-37(27-55-48)36-10-12-42-43-28-54-17-14-44(43)59(5)45(42)22-36/h6-14,17,22,26-28,30-32,38-41,46,50,62H,15-16,18-21,23-25,29H2,1-5H3,(H,57,63)/t32-,38+,40?,41?,46-,50+/m0/s1.

What are the key properties of (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[3-[2-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[3-[2-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 953.18 g/mol, XLogP of 8.26, 16 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[3-[2-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165370969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).