3-[[4-[2-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoyl]amino]propyl 4-(dimethylcarbamoyl)-2-methylhexanoate

C27H42N4O9 — CID 170034561

About 3-[[4-[2-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoyl]amino]propyl 4-(dimethylcarbamoyl)-2-methylhexanoate

3-[[4-[2-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoyl]amino]propyl 4-(dimethylcarbamoyl)-2-methylhexanoate (PubChem CID 170034561) has the molecular formula C27H42N4O9 and a molecular weight of 566.65 g/mol. Its IUPAC name is 3-[[4-[2-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoyl]amino]propyl 4-(dimethylcarbamoyl)-2-methylhexanoate.

Molecular Properties

• Compound Name: 3-[[4-[2-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoyl]amino]propyl 4-(dimethylcarbamoyl)-2-methylhexanoate
• PubChem CID: 170034561
• Molecular Formula: C27H42N4O9
• Molecular Weight: 566.65 g/mol
• Exact Mass: 566.30
• IUPAC Name: 3-[[4-[2-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoyl]amino]propyl 4-(dimethylcarbamoyl)-2-methylhexanoate
• SMILES: CCC(CC(C)C(=O)OCCCNC(=O)CCC(=O)OC1CC(n2cc(C)c(=O)[nH]c2=O)OC1C)C(=O)N(C)C
• InChI: InChI=1S/C27H42N4O9/c1-7-19(25(35)30(5)6)13-16(2)26(36)38-12-8-11-28-21(32)9-10-23(33)40-20-14-22(39-18(20)4)31-15-17(3)24(34)29-27(31)37/h15-16,18-20,22H,7-14H2,1-6H3,(H,28,32)(H,29,34,37)
• InChIKey: UUODDQKGDZODPR-UHFFFAOYSA-N
• XLogP: 1.03
• TPSA: 166.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.65
LogP ≤ 5	1.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoyl]amino]propyl 4-(dimethylcarbamoyl)-2-methylhexanoate?

The IUPAC name of 3-[[4-[2-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoyl]amino]propyl 4-(dimethylcarbamoyl)-2-methylhexanoate (CID 170034561) is 3-[[4-[2-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoyl]amino]propyl 4-(dimethylcarbamoyl)-2-methylhexanoate.

What is the SMILES notation for 3-[[4-[2-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoyl]amino]propyl 4-(dimethylcarbamoyl)-2-methylhexanoate?

The canonical SMILES for 3-[[4-[2-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoyl]amino]propyl 4-(dimethylcarbamoyl)-2-methylhexanoate is CCC(CC(C)C(=O)OCCCNC(=O)CCC(=O)OC1CC(n2cc(C)c(=O)[nH]c2=O)OC1C)C(=O)N(C)C.

What is the InChIKey of 3-[[4-[2-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoyl]amino]propyl 4-(dimethylcarbamoyl)-2-methylhexanoate?

The InChIKey is UUODDQKGDZODPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N4O9/c1-7-19(25(35)30(5)6)13-16(2)26(36)38-12-8-11-28-21(32)9-10-23(33)40-20-14-22(39-18(20)4)31-15-17(3)24(34)29-27(31)37/h15-16,18-20,22H,7-14H2,1-6H3,(H,28,32)(H,29,34,37).

What are the key properties of 3-[[4-[2-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoyl]amino]propyl 4-(dimethylcarbamoyl)-2-methylhexanoate?

3-[[4-[2-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoyl]amino]propyl 4-(dimethylcarbamoyl)-2-methylhexanoate has a molecular weight of 566.65 g/mol, XLogP of 1.03, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[2-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoyl]amino]propyl 4-(dimethylcarbamoyl)-2-methylhexanoate is sourced from PubChem (CID 170034561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).