2-[2-(dimethylamino)ethyl-methylamino]-N-[2-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide

C₄₂H₆₉N₇O₆S — CID 167281521

About 2-[2-(dimethylamino)ethyl-methylamino]-N-[2-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide

2-[2-(dimethylamino)ethyl-methylamino]-N-[2-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide (PubChem CID 167281521) has the molecular formula C₄₂H₆₉N₇O₆S and a molecular weight of 800.12 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethyl-methylamino]-N-[2-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide.

Molecular Properties

• Compound Name: 2-[2-(dimethylamino)ethyl-methylamino]-N-[2-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide
• PubChem CID: 167281521
• Molecular Formula: C₄₂H₆₉N₇O₆S
• Molecular Weight: 800.12 g/mol
• Exact Mass: 799.50
• IUPAC Name: 2-[2-(dimethylamino)ethyl-methylamino]-N-[2-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide
• SMILES: CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(Cc1ccccc1)c1nccs1)OC)N(C)C(=O)CNC(=O)C(C(C)C)N(C)CCN(C)C
• InChI: InChI=1S/C42H69N7O6S/c1-12-29(4)38(48(9)36(51)27-44-41(53)37(28(2)3)47(8)23-22-46(6)7)34(54-10)26-35(50)49-21-16-19-33(49)39(55-11)30(5)40(52)45-32(42-43-20-24-56-42)25-31-17-14-13-15-18-31/h13-15,17-18,20,24,28-30,32-34,37-39H,12,16,19,21-23,25-27H2,1-11H3,(H,44,53)(H,45,52)
• InChIKey: OYTJPEQNXZJACZ-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 136.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	800.12
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethyl-methylamino]-N-[2-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide?

The IUPAC name of 2-[2-(dimethylamino)ethyl-methylamino]-N-[2-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide (CID 167281521) is 2-[2-(dimethylamino)ethyl-methylamino]-N-[2-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide.

What is the SMILES notation for 2-[2-(dimethylamino)ethyl-methylamino]-N-[2-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide?

The canonical SMILES for 2-[2-(dimethylamino)ethyl-methylamino]-N-[2-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide is CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(Cc1ccccc1)c1nccs1)OC)N(C)C(=O)CNC(=O)C(C(C)C)N(C)CCN(C)C.

What is the InChIKey of 2-[2-(dimethylamino)ethyl-methylamino]-N-[2-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide?

The InChIKey is OYTJPEQNXZJACZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H69N7O6S/c1-12-29(4)38(48(9)36(51)27-44-41(53)37(28(2)3)47(8)23-22-46(6)7)34(54-10)26-35(50)49-21-16-19-33(49)39(55-11)30(5)40(52)45-32(42-43-20-24-56-42)25-31-17-14-13-15-18-31/h13-15,17-18,20,24,28-30,32-34,37-39H,12,16,19,21-23,25-27H2,1-11H3,(H,44,53)(H,45,52).

What are the key properties of 2-[2-(dimethylamino)ethyl-methylamino]-N-[2-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide?

2-[2-(dimethylamino)ethyl-methylamino]-N-[2-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide has a molecular weight of 800.12 g/mol, XLogP of 4.10, 23 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(dimethylamino)ethyl-methylamino]-N-[2-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide is sourced from PubChem (CID 167281521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 167281521 — identifiers, structure, computed properties (public domain)

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