1-[(2R)-2-[[2-[2-[2-[2-[[2-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C51H66N8O10S — CID 139402638

About 1-[(2R)-2-[[2-[2-[2-[2-[[2-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

1-[(2R)-2-[[2-[2-[2-[2-[[2-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 139402638) has the molecular formula C51H66N8O10S and a molecular weight of 983.20 g/mol. Its IUPAC name is 1-[(2R)-2-[[2-[2-[2-[2-[[2-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[(2R)-2-[[2-[2-[2-[2-[[2-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 139402638
• Molecular Formula: C51H66N8O10S
• Molecular Weight: 983.20 g/mol
• Exact Mass: 982.46
• IUPAC Name: 1-[(2R)-2-[[2-[2-[2-[2-[[2-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN(C)CC(=O)NCCOCCOCCOCC(=O)N[C@@H](C(=O)N1CCCC1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C
• InChI: InChI=1S/C51H66N8O10S/c1-33-46(70-32-55-33)35-13-11-34(12-14-35)26-54-48(62)41-10-9-18-59(41)50(64)47(51(2,3)4)56-45(61)31-69-23-22-68-21-20-67-19-17-53-44(60)30-57(5)28-40-42(65-7)24-36(25-43(40)66-8)39-29-58(6)49(63)38-27-52-16-15-37(38)39/h11-16,24-25,27,29,32,41,47H,9-10,17-23,26,28,30-31H2,1-8H3,(H,53,60)(H,54,62)(H,56,61)/t41?,47-/m0/s1
• InChIKey: PGSYOANSFAOYKL-XUWPKDRISA-N
• XLogP: 4.49
• TPSA: 204.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 24
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	983.20
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[[2-[2-[2-[2-[[2-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[(2R)-2-[[2-[2-[2-[2-[[2-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 139402638) is 1-[(2R)-2-[[2-[2-[2-[2-[[2-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[(2R)-2-[[2-[2-[2-[2-[[2-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[(2R)-2-[[2-[2-[2-[2-[[2-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN(C)CC(=O)NCCOCCOCCOCC(=O)N[C@@H](C(=O)N1CCCC1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C.

What is the InChIKey of 1-[(2R)-2-[[2-[2-[2-[2-[[2-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is PGSYOANSFAOYKL-XUWPKDRISA-N. The full InChI is InChI=1S/C51H66N8O10S/c1-33-46(70-32-55-33)35-13-11-34(12-14-35)26-54-48(62)41-10-9-18-59(41)50(64)47(51(2,3)4)56-45(61)31-69-23-22-68-21-20-67-19-17-53-44(60)30-57(5)28-40-42(65-7)24-36(25-43(40)66-8)39-29-58(6)49(63)38-27-52-16-15-37(38)39/h11-16,24-25,27,29,32,41,47H,9-10,17-23,26,28,30-31H2,1-8H3,(H,53,60)(H,54,62)(H,56,61)/t41?,47-/m0/s1.

What are the key properties of 1-[(2R)-2-[[2-[2-[2-[2-[[2-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

1-[(2R)-2-[[2-[2-[2-[2-[[2-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 983.20 g/mol, XLogP of 4.49, 24 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-2-[[2-[2-[2-[2-[[2-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 139402638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).