methyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanethioyl]amino]acetate

C27H49N3O6S — CID 134548829

About methyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanethioyl]amino]acetate

methyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanethioyl]amino]acetate (PubChem CID 134548829) has the molecular formula C27H49N3O6S and a molecular weight of 543.77 g/mol. Its IUPAC name is methyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanethioyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanethioyl]amino]acetate
• PubChem CID: 134548829
• Molecular Formula: C27H49N3O6S
• Molecular Weight: 543.77 g/mol
• Exact Mass: 543.33
• IUPAC Name: methyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanethioyl]amino]acetate
• SMILES: CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=S)NCC(=O)OC)OC)N(C)C(=O)CC(C)C
• InChI: InChI=1S/C27H49N3O6S/c1-10-18(4)25(29(6)22(31)14-17(2)3)21(34-7)15-23(32)30-13-11-12-20(30)26(36-9)19(5)27(37)28-16-24(33)35-8/h17-21,25-26H,10-16H2,1-9H3,(H,28,37)
• InChIKey: UWFPOSPKOUJURZ-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 97.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.77
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanethioyl]amino]acetate?

The IUPAC name of methyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanethioyl]amino]acetate (CID 134548829) is methyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanethioyl]amino]acetate.

What is the SMILES notation for methyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanethioyl]amino]acetate?

The canonical SMILES for methyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanethioyl]amino]acetate is CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=S)NCC(=O)OC)OC)N(C)C(=O)CC(C)C.

What is the InChIKey of methyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanethioyl]amino]acetate?

The InChIKey is UWFPOSPKOUJURZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H49N3O6S/c1-10-18(4)25(29(6)22(31)14-17(2)3)21(34-7)15-23(32)30-13-11-12-20(30)26(36-9)19(5)27(37)28-16-24(33)35-8/h17-21,25-26H,10-16H2,1-9H3,(H,28,37).

What are the key properties of methyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanethioyl]amino]acetate?

methyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanethioyl]amino]acetate has a molecular weight of 543.77 g/mol, XLogP of 3.04, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanethioyl]amino]acetate is sourced from PubChem (CID 134548829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).