2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[1-[2-[3-(N-ethyl-3,4-dimethoxyanilino)-1-methylsulfanyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide

C40H69N5O7S — CID 22717797

About 2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[1-[2-[3-(N-ethyl-3,4-dimethoxyanilino)-1-methylsulfanyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide

2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[1-[2-[3-(N-ethyl-3,4-dimethoxyanilino)-1-methylsulfanyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide (PubChem CID 22717797) has the molecular formula C40H69N5O7S and a molecular weight of 764.09 g/mol. Its IUPAC name is 2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[1-[2-[3-(N-ethyl-3,4-dimethoxyanilino)-1-methylsulfanyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide.

Molecular Properties

• Compound Name: 2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[1-[2-[3-(N-ethyl-3,4-dimethoxyanilino)-1-methylsulfanyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
• PubChem CID: 22717797
• Molecular Formula: C40H69N5O7S
• Molecular Weight: 764.09 g/mol
• Exact Mass: 763.49
• IUPAC Name: 2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[1-[2-[3-(N-ethyl-3,4-dimethoxyanilino)-1-methylsulfanyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
• SMILES: CCC(C)C(C(CC(=O)N1CCCC1C(CC(=O)N(CC)c1ccc(OC)c(OC)c1)SC)OC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)C)C(C)C
• InChI: InChI=1S/C40H69N5O7S/c1-15-27(7)38(43(10)40(49)36(25(3)4)41-39(48)37(26(5)6)42(8)9)32(52-13)23-34(46)45-21-17-18-29(45)33(53-14)24-35(47)44(16-2)28-19-20-30(50-11)31(22-28)51-12/h19-20,22,25-27,29,32-33,36-38H,15-18,21,23-24H2,1-14H3,(H,41,48)
• InChIKey: GNINDJMYGUOVJL-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 120.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.09
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[1-[2-[3-(N-ethyl-3,4-dimethoxyanilino)-1-methylsulfanyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?

The IUPAC name of 2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[1-[2-[3-(N-ethyl-3,4-dimethoxyanilino)-1-methylsulfanyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide (CID 22717797) is 2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[1-[2-[3-(N-ethyl-3,4-dimethoxyanilino)-1-methylsulfanyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide.

What is the SMILES notation for 2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[1-[2-[3-(N-ethyl-3,4-dimethoxyanilino)-1-methylsulfanyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?

The canonical SMILES for 2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[1-[2-[3-(N-ethyl-3,4-dimethoxyanilino)-1-methylsulfanyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide is CCC(C)C(C(CC(=O)N1CCCC1C(CC(=O)N(CC)c1ccc(OC)c(OC)c1)SC)OC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)C)C(C)C.

What is the InChIKey of 2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[1-[2-[3-(N-ethyl-3,4-dimethoxyanilino)-1-methylsulfanyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?

The InChIKey is GNINDJMYGUOVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H69N5O7S/c1-15-27(7)38(43(10)40(49)36(25(3)4)41-39(48)37(26(5)6)42(8)9)32(52-13)23-34(46)45-21-17-18-29(45)33(53-14)24-35(47)44(16-2)28-19-20-30(50-11)31(22-28)51-12/h19-20,22,25-27,29,32-33,36-38H,15-18,21,23-24H2,1-14H3,(H,41,48).

What are the key properties of 2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[1-[2-[3-(N-ethyl-3,4-dimethoxyanilino)-1-methylsulfanyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?

2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[1-[2-[3-(N-ethyl-3,4-dimethoxyanilino)-1-methylsulfanyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide has a molecular weight of 764.09 g/mol, XLogP of 5.17, 21 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[1-[2-[3-(N-ethyl-3,4-dimethoxyanilino)-1-methylsulfanyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide is sourced from PubChem (CID 22717797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).