N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[2-[[3,3-dimethyl-1-(2-oxo-1,3-oxazinan-3-yl)butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carboxamide

C26H42N6O7 — CID 143100520

About N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[2-[[3,3-dimethyl-1-(2-oxo-1,3-oxazinan-3-yl)butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carboxamide

N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[2-[[3,3-dimethyl-1-(2-oxo-1,3-oxazinan-3-yl)butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carboxamide (PubChem CID 143100520) has the molecular formula C26H42N6O7 and a molecular weight of 550.66 g/mol. Its IUPAC name is N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[2-[[3,3-dimethyl-1-(2-oxo-1,3-oxazinan-3-yl)butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[2-[[3,3-dimethyl-1-(2-oxo-1,3-oxazinan-3-yl)butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carboxamide
• PubChem CID: 143100520
• Molecular Formula: C26H42N6O7
• Molecular Weight: 550.66 g/mol
• Exact Mass: 550.31
• IUPAC Name: N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[2-[[3,3-dimethyl-1-(2-oxo-1,3-oxazinan-3-yl)butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carboxamide
• SMILES: CC(C)(C)C(CN1CCCOC1=O)NC(=O)NCC(=O)N1CCCC1C(=O)NC(CC1CCC1)C(=O)C(N)=O
• InChI: InChI=1S/C26H42N6O7/c1-26(2,3)19(15-31-10-6-12-39-25(31)38)30-24(37)28-14-20(33)32-11-5-9-18(32)23(36)29-17(21(34)22(27)35)13-16-7-4-8-16/h16-19H,4-15H2,1-3H3,(H2,27,35)(H,29,36)(H2,28,30,37)
• InChIKey: AVIPPBCBHCTETD-UHFFFAOYSA-N
• XLogP: 0.26
• TPSA: 180.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.66
LogP ≤ 5	0.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[2-[[3,3-dimethyl-1-(2-oxo-1,3-oxazinan-3-yl)butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carboxamide?

The IUPAC name of N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[2-[[3,3-dimethyl-1-(2-oxo-1,3-oxazinan-3-yl)butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carboxamide (CID 143100520) is N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[2-[[3,3-dimethyl-1-(2-oxo-1,3-oxazinan-3-yl)butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[2-[[3,3-dimethyl-1-(2-oxo-1,3-oxazinan-3-yl)butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carboxamide?

The canonical SMILES for N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[2-[[3,3-dimethyl-1-(2-oxo-1,3-oxazinan-3-yl)butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carboxamide is CC(C)(C)C(CN1CCCOC1=O)NC(=O)NCC(=O)N1CCCC1C(=O)NC(CC1CCC1)C(=O)C(N)=O.

What is the InChIKey of N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[2-[[3,3-dimethyl-1-(2-oxo-1,3-oxazinan-3-yl)butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carboxamide?

The InChIKey is AVIPPBCBHCTETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42N6O7/c1-26(2,3)19(15-31-10-6-12-39-25(31)38)30-24(37)28-14-20(33)32-11-5-9-18(32)23(36)29-17(21(34)22(27)35)13-16-7-4-8-16/h16-19H,4-15H2,1-3H3,(H2,27,35)(H,29,36)(H2,28,30,37).

What are the key properties of N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[2-[[3,3-dimethyl-1-(2-oxo-1,3-oxazinan-3-yl)butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carboxamide?

N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[2-[[3,3-dimethyl-1-(2-oxo-1,3-oxazinan-3-yl)butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carboxamide has a molecular weight of 550.66 g/mol, XLogP of 0.26, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[2-[[3,3-dimethyl-1-(2-oxo-1,3-oxazinan-3-yl)butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 143100520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).