2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[1-[2-[4-[[1-(2-hydroxyethylsulfanyl)-2-phenylethyl]amino]-4-oxobutyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide

C40H69N5O6S — CID 150714670

About 2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[1-[2-[4-[[1-(2-hydroxyethylsulfanyl)-2-phenylethyl]amino]-4-oxobutyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide

2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[1-[2-[4-[[1-(2-hydroxyethylsulfanyl)-2-phenylethyl]amino]-4-oxobutyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide (PubChem CID 150714670) has the molecular formula C40H69N5O6S and a molecular weight of 748.09 g/mol. Its IUPAC name is 2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[1-[2-[4-[[1-(2-hydroxyethylsulfanyl)-2-phenylethyl]amino]-4-oxobutyl]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-[4-[[1-(2-hydroxyethylsulfanyl)-2-phenylethyl]amino]-4-oxobutyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
• PubChem CID: 150714670
• Molecular Formula: C40H69N5O6S
• Molecular Weight: 748.09 g/mol
• Exact Mass: 747.50
• IUPAC Name: 2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[1-[2-[4-[[1-(2-hydroxyethylsulfanyl)-2-phenylethyl]amino]-4-oxobutyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
• SMILES: CCC(C)C(C(CC(=O)N1CCCC1CCCC(=O)NC(Cc1ccccc1)SCCO)OC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)C)C(C)C
• InChI: InChI=1S/C40H69N5O6S/c1-11-29(6)38(44(9)40(50)36(27(2)3)42-39(49)37(28(4)5)43(7)8)32(51-10)26-35(48)45-22-16-20-31(45)19-15-21-33(47)41-34(52-24-23-46)25-30-17-13-12-14-18-30/h12-14,17-18,27-29,31-32,34,36-38,46H,11,15-16,19-26H2,1-10H3,(H,41,47)(H,42,49)
• InChIKey: JOPSGPGIQQXYLU-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 131.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 23
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	748.09
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[1-[2-[4-[[1-(2-hydroxyethylsulfanyl)-2-phenylethyl]amino]-4-oxobutyl]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-[4-[[1-(2-hydroxyethylsulfanyl)-2-phenylethyl]amino]-4-oxobutyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide (CID 150714670) is 2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[1-[2-[4-[[1-(2-hydroxyethylsulfanyl)-2-phenylethyl]amino]-4-oxobutyl]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-[4-[[1-(2-hydroxyethylsulfanyl)-2-phenylethyl]amino]-4-oxobutyl]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-[4-[[1-(2-hydroxyethylsulfanyl)-2-phenylethyl]amino]-4-oxobutyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide is CCC(C)C(C(CC(=O)N1CCCC1CCCC(=O)NC(Cc1ccccc1)SCCO)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-[4-[[1-(2-hydroxyethylsulfanyl)-2-phenylethyl]amino]-4-oxobutyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?

The InChIKey is JOPSGPGIQQXYLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H69N5O6S/c1-11-29(6)38(44(9)40(50)36(27(2)3)42-39(49)37(28(4)5)43(7)8)32(51-10)26-35(48)45-22-16-20-31(45)19-15-21-33(47)41-34(52-24-23-46)25-30-17-13-12-14-18-30/h12-14,17-18,27-29,31-32,34,36-38,46H,11,15-16,19-26H2,1-10H3,(H,41,47)(H,42,49).

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

2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[1-[2-[4-[[1-(2-hydroxyethylsulfanyl)-2-phenylethyl]amino]-4-oxobutyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide has a molecular weight of 748.09 g/mol, XLogP of 4.56, 23 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[1-[2-[4-[[1-(2-hydroxyethylsulfanyl)-2-phenylethyl]amino]-4-oxobutyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide is sourced from PubChem (CID 150714670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).