tert-butyl N-[2-[[2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-(3-morpholin-4-ylpropyl)amino]acetyl]amino]ethyl]carbamate

C23H38N6O7 — CID 18683111

About tert-butyl N-[2-[[2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-(3-morpholin-4-ylpropyl)amino]acetyl]amino]ethyl]carbamate

tert-butyl N-[2-[[2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-(3-morpholin-4-ylpropyl)amino]acetyl]amino]ethyl]carbamate (PubChem CID 18683111) has the molecular formula C23H38N6O7 and a molecular weight of 510.59 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-(3-morpholin-4-ylpropyl)amino]acetyl]amino]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-(3-morpholin-4-ylpropyl)amino]acetyl]amino]ethyl]carbamate
• PubChem CID: 18683111
• Molecular Formula: C23H38N6O7
• Molecular Weight: 510.59 g/mol
• Exact Mass: 510.28
• IUPAC Name: tert-butyl N-[2-[[2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-(3-morpholin-4-ylpropyl)amino]acetyl]amino]ethyl]carbamate
• SMILES: Cc1cn(CC(=O)N(CCCN2CCOCC2)CC(=O)NCCNC(=O)OC(C)(C)C)c(=O)[nH]c1=O
• InChI: InChI=1S/C23H38N6O7/c1-17-14-29(21(33)26-20(17)32)16-19(31)28(9-5-8-27-10-12-35-13-11-27)15-18(30)24-6-7-25-22(34)36-23(2,3)4/h14H,5-13,15-16H2,1-4H3,(H,24,30)(H,25,34)(H,26,32,33)
• InChIKey: FMMXGAJLVGMFSH-UHFFFAOYSA-N
• XLogP: -0.96
• TPSA: 155.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.59
LogP ≤ 5	-0.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-(3-morpholin-4-ylpropyl)amino]acetyl]amino]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-(3-morpholin-4-ylpropyl)amino]acetyl]amino]ethyl]carbamate (CID 18683111) is tert-butyl N-[2-[[2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-(3-morpholin-4-ylpropyl)amino]acetyl]amino]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-(3-morpholin-4-ylpropyl)amino]acetyl]amino]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-(3-morpholin-4-ylpropyl)amino]acetyl]amino]ethyl]carbamate is Cc1cn(CC(=O)N(CCCN2CCOCC2)CC(=O)NCCNC(=O)OC(C)(C)C)c(=O)[nH]c1=O.

What is the InChIKey of tert-butyl N-[2-[[2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-(3-morpholin-4-ylpropyl)amino]acetyl]amino]ethyl]carbamate?

The InChIKey is FMMXGAJLVGMFSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N6O7/c1-17-14-29(21(33)26-20(17)32)16-19(31)28(9-5-8-27-10-12-35-13-11-27)15-18(30)24-6-7-25-22(34)36-23(2,3)4/h14H,5-13,15-16H2,1-4H3,(H,24,30)(H,25,34)(H,26,32,33).

What are the key properties of tert-butyl N-[2-[[2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-(3-morpholin-4-ylpropyl)amino]acetyl]amino]ethyl]carbamate?

tert-butyl N-[2-[[2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-(3-morpholin-4-ylpropyl)amino]acetyl]amino]ethyl]carbamate has a molecular weight of 510.59 g/mol, XLogP of -0.96, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-(3-morpholin-4-ylpropyl)amino]acetyl]amino]ethyl]carbamate is sourced from PubChem (CID 18683111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).